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Published work

92 published item(s)

preprint2026arXiv

HyperVision: A Channel-Adaptive Ground-Based Hyperspectral Vision Pre-trained Backbone

While hyperspectral imaging provides rich spatial-spectral information across hundreds of narrow wavelength bands for precise material identification, ground-based hyperspectral pre-trained backbones remain absent, constrained by varying spectral configurations across sensors, the scarcity and inconsistency of labels, and the limited scale and scene diversity of existing datasets. To address these challenges and enable universal perception, we propose HyperVision, the first ground-based hyperspectral pre-trained backbone. First, to handle varying spectral configurations, HyperVision adopts a channel-adaptive dynamic embedding mechanism to map heterogeneous inputs into a unified token space. Second, to address the scarcity and inconsistency of labels, we introduce a multi-source pseudo-labeling method that fuses semantic representations from both spatial structures generated by SAM2 and fine-grained spectral material information extracted by HyperFree. Third, to compensate for limited dataset scale and enrich scene diversity, a cross-modal knowledge distillation mechanism is utilized to transfer rich semantic representations from a pre-trained RGB vision model to our hyperspectral backbone. Pre-trained on a collection of 15k images from 26 diverse ground-based datasets, HyperVision demonstrates exceptional generalization. Requiring only efficient head-only adaptation without adjusting backbone parameters, it achieves state-of-the-art performance compared to task-specific methods across three downstream tasks under varying sensor configurations, yielding up to a 16.3% relative improvement in hyperspectral semantic segmentation $\mathrm{Acc}_{\mathrm{M}}$, a 2.1% relative gain in object tracking AUC, and a 35.5% reduction in salient object detection MAE. The source code and pre-trained model will be publicly available at https://github.com/lronkitty/HyperVision .

preprint2022arXiv

A deep learning framework for geodesics under spherical Wasserstein-Fisher-Rao metric and its application for weighted sample generation

Wasserstein-Fisher-Rao (WFR) distance is a family of metrics to gauge the discrepancy of two Radon measures, which takes into account both transportation and weight change. Spherical WFR distance is a projected version of WFR distance for probability measures so that the space of Radon measures equipped with WFR can be viewed as metric cone over the space of probability measures with spherical WFR. Compared to the case for Wasserstein distance, the understanding of geodesics under the spherical WFR is less clear and still an ongoing research focus. In this paper, we develop a deep learning framework to compute the geodesics under the spherical WFR metric, and the learned geodesics can be adopted to generate weighted samples. Our approach is based on a Benamou-Brenier type dynamic formulation for spherical WFR. To overcome the difficulty in enforcing the boundary constraint brought by the weight change, a Kullback-Leibler (KL) divergence term based on the inverse map is introduced into the cost function. Moreover, a new regularization term using the particle velocity is introduced as a substitute for the Hamilton-Jacobi equation for the potential in dynamic formula. When used for sample generation, our framework can be beneficial for applications with given weighted samples, especially in the Bayesian inference, compared to sample generation with previous flow models.

preprint2022arXiv

Actor-Critic Method for High Dimensional Static Hamilton--Jacobi--Bellman Partial Differential Equations based on Neural Networks

We propose a novel numerical method for high dimensional Hamilton--Jacobi--Bellman (HJB) type elliptic partial differential equations (PDEs). The HJB PDEs, reformulated as optimal control problems, are tackled by the actor-critic framework inspired by reinforcement learning, based on neural network parametrization of the value and control functions. Within the actor-critic framework, we employ a policy gradient approach to improve the control, while for the value function, we derive a variance reduced least-squares temporal difference method using stochastic calculus. To numerically discretize the stochastic control problem, we employ an adaptive step size scheme to improve the accuracy near the domain boundary. Numerical examples up to $20$ spatial dimensions including the linear quadratic regulators, the stochastic Van der Pol oscillators, the diffusive Eikonal equations, and fully nonlinear elliptic PDEs derived from a regulator problem are presented to validate the effectiveness of our proposed method.

preprint2022arXiv

Algebraic localization implies exponential localization in non-periodic insulators

Exponentially-localized Wannier functions are a basis of the Fermi projection of a Hamiltonian consisting of functions which decay exponentially fast in space. In two and three spatial dimensions, it is well understood for periodic insulators that exponentially-localized Wannier functions exist if and only if there exists an orthonormal basis for the Fermi projection with finite second moment (i.e. all basis elements satisfy $\int |\boldsymbol{x}|^2 |w(\boldsymbol{x})|^2 \,\text{d}{\boldsymbol{x}} < \infty$). In this work, we establish a similar result for non-periodic insulators in two spatial dimensions. In particular, we prove that if there exists an orthonormal basis for the Fermi projection which satisfies $\int |\boldsymbol{x}|^{5 + ε} |w(\boldsymbol{x})|^2 \,\text{d}{\boldsymbol{x}} < \infty$ for some $ε> 0$ then there also exists an orthonormal basis for the Fermi projection which decays exponentially fast in space. This result lends support to the Localization Dichotomy Conjecture for non-periodic systems recently proposed by Marcelli, Monaco, Moscolari, and Panati

preprint2022arXiv

Asymptotic analysis of diabatic surface hopping algorithm in the adiabatic and non-adiabatic limits

Surface hopping algorithms, as an important class of quantum dynamics simulation algorithms for non-adiabatic dynamics, are typically performed in the adiabatic representation, which can break down in the presence of ill-defined adiabatic potential energy surfaces (PESs) and adiabatic coupling term. Another issue of surface hopping algorithms is the difficulty in capturing the correct scaling of the transition rate in the Marcus (weak-coupling/non-adiabatic) regime. Though the first issue can be circumvented by exploiting the diabatic representation, diabatic surface hopping algorithms usually lack justification on the theoretical level. We consider the diabatic surface hopping algorithm proposed in [Fang, Lu. Multiscale Model. Simul. 16:4, 1603-1622, 2018] and provide the asymptotic analysis of the transition rate in the Marcus regime that justifies the correct scaling for the spin-boson model. We propose two conditions that guarantee the correctness for general potentials. In the opposite (strong-coupling/adiabatic) regime, we derive the asymptotic behavior of the algorithm that interestingly matches a type of mean-field description. The techniques used here may shed light on the analysis for other diabatic-based algorithms.

preprint2022arXiv

Complexity of zigzag sampling algorithm for strongly log-concave distributions

We study the computational complexity of zigzag sampling algorithm for strongly log-concave distributions. The zigzag process has the advantage of not requiring time discretization for implementation, and that each proposed bouncing event requires only one evaluation of partial derivative of the potential, while its convergence rate is dimension independent. Using these properties, we prove that the zigzag sampling algorithm achieves $\varepsilon$ error in chi-square divergence with a computational cost equivalent to $O\bigl(κ^2 d^\frac{1}{2}(\log\frac{1}{\varepsilon})^{\frac{3}{2}}\bigr)$ gradient evaluations in the regime $κ\ll \frac{d}{\log d}$ under a warm start assumption, where $κ$ is the condition number and $d$ is the dimension.

preprint2022arXiv

Fast Algorithms of Bath Calculations in Simulations of Quantum System-Bath Dynamics

We present fast algorithms for the summation of Dyson series and the inchworm Monte Carlo method for quantum systems that are coupled with harmonic baths. The algorithms are based on evolving the integro-differential equations where the most expensive part comes from the computation of bath influence functionals. To accelerate the computation, we design fast algorithms based on reusing the bath influence functionals computed in the previous time steps to reduce the number of calculations. It is proven that the proposed fast algorithms reduce the number of such calculations by a factor of $O(N)$, where $N$ is the total number of time steps. Numerical experiments are carried out to show the efficiency of the method and to verify the theoretical results.

preprint2022arXiv

Low-rank approximation for multiscale PDEs

Historically, analysis for multiscale PDEs is largely unified while numerical schemes tend to be equation-specific. In this paper, we propose a unified framework for computing multiscale problems through random sampling. This is achieved by incorporating randomized SVD solvers and manifold learning techniques to numerically reconstruct the low-rank features of multiscale PDEs. We use multiscale radiative transfer equation and elliptic equation with rough media to showcase the application of this framework.

preprint2022arXiv

Neural Network Based Variational Methods for Solving Quadratic Porous Medium Equations in High Dimensions

In this paper, we propose and study neural network based methods for solutions of high-dimensional quadratic porous medium equation (QPME). Three variational formulations of this nonlinear PDE are presented: a strong formulation and two weak formulations. For the strong formulation, the solution is directly parameterized with a neural network and optimized by minimizing the PDE residual. It can be proved that the convergence of the optimization problem guarantees the convergence of the approximate solution in the $L^1$ sense. The weak formulations are derived following Brenier, Y., 2020, which characterizes the very weak solutions of QPME. Specifically speaking, the solutions are represented with intermediate functions who are parameterized with neural networks and are trained to optimize the weak formulations. Extensive numerical tests are further carried out to investigate the pros and cons of each formulation in low and high dimensions. This is an initial exploration made along the line of solving high-dimensional nonlinear PDEs with neural network based methods, which we hope can provide some useful experience for future investigations.

preprint2022arXiv

On the closedness and geometry of tensor network state sets

Tensor network states (TNS) are a powerful approach for the study of strongly correlated quantum matter. The curse of dimensionality is addressed by parametrizing the many-body state in terms of a network of partially contracted tensors. These tensors form a substantially reduced set of effective degrees of freedom. In practical algorithms, functionals like energy expectation values or overlaps are optimized over certain sets of TNS. Concerning algorithmic stability, it is important whether the considered sets are closed because, otherwise, the algorithms may approach a boundary point that is outside the TNS set and tensor elements diverge. We discuss the closedness and geometries of TNS sets, and we propose regularizations for optimization problems on non-closed TNS sets. We show that sets of matrix product states (MPS) with open boundary conditions, tree tensor network states (TTNS), and the multiscale entanglement renormalization ansatz (MERA) are always closed, whereas sets of translation-invariant MPS with periodic boundary conditions (PBC), heterogeneous MPS with PBC, and projected entangled-pair states (PEPS) are generally not closed. The latter is done using explicit examples like the W state, states that we call two-domain states, and fine-grained versions thereof.

preprint2022arXiv

Overlooked Poses Actually Make Sense: Distilling Privileged Knowledge for Human Motion Prediction

Previous works on human motion prediction follow the pattern of building a mapping relation between the sequence observed and the one to be predicted. However, due to the inherent complexity of multivariate time series data, it still remains a challenge to find the extrapolation relation between motion sequences. In this paper, we present a new prediction pattern, which introduces previously overlooked human poses, to implement the prediction task from the view of interpolation. These poses exist after the predicted sequence, and form the privileged sequence. To be specific, we first propose an InTerPolation learning Network (ITP-Network) that encodes both the observed sequence and the privileged sequence to interpolate the in-between predicted sequence, wherein the embedded Privileged-sequence-Encoder (Priv-Encoder) learns the privileged knowledge (PK) simultaneously. Then, we propose a Final Prediction Network (FP-Network) for which the privileged sequence is not observable, but is equipped with a novel PK-Simulator that distills PK learned from the previous network. This simulator takes as input the observed sequence, but approximates the behavior of Priv-Encoder, enabling FP-Network to imitate the interpolation process. Extensive experimental results demonstrate that our prediction pattern achieves state-of-the-art performance on benchmarked H3.6M, CMU-Mocap and 3DPW datasets in both short-term and long-term predictions.

preprint2022arXiv

Posterior computation with the Gibbs zig-zag sampler

An intriguing new class of piecewise deterministic Markov processes (PDMPs) has recently been proposed as an alternative to Markov chain Monte Carlo (MCMC). In order to facilitate the application to a larger class of problems, we propose a new class of PDMPs termed Gibbs zig-zag samplers, which allow parameters to be updated in blocks with a zig-zag sampler applied to certain parameters and traditional MCMC-style updates to others. We demonstrate the flexibility of this framework on posterior sampling for logistic models with shrinkage priors for high-dimensional regression and random effects and provide conditions for geometric ergodicity and the validity of a central limit theorem.

preprint2022arXiv

Quantum Orbital Minimization Method for Excited States Calculation on Quantum Computer

We propose a quantum-classical hybrid variational algorithm, the quantum orbital minimization method (qOMM), for obtaining the ground state and low-lying excited states of a Hermitian operator. Given parameterized ansatz circuits representing eigenstates, qOMM implements quantum circuits to represent the objective function in the orbital minimization method and adopts classical optimizer to minimize the objective function with respect to parameters in ansatz circuits. The objective function has orthogonality implicitly embedded, which allows qOMM to apply a different ansatz circuit to each reference state. We carry out numerical simulations that seek to find excited states of the $\text{H}_{2}$, $\text{LiH}$, and a toy model consisting of 4 hydrogen atoms arranged in a square lattice in the STO-3G basis and UCCSD ansatz circuits. Comparing the numerical results with existing excited states methods, qOMM is less prone to getting stuck in local minima and can achieve convergence with more shallow ansatz circuits.

preprint2022arXiv

Single Time-scale Actor-critic Method to Solve the Linear Quadratic Regulator with Convergence Guarantees

We propose a single time-scale actor-critic algorithm to solve the linear quadratic regulator (LQR) problem. A least squares temporal difference (LSTD) method is applied to the critic and a natural policy gradient method is used for the actor. We give a proof of convergence with sample complexity $\mathcal{O}(\varepsilon^{-1} \log(\varepsilon^{-1})^2)$. The method in the proof is applicable to general single time-scale bilevel optimization problem. We also numerically validate our theoretical results on the convergence.

preprint2022arXiv

Universal approximation of symmetric and anti-symmetric functions

We consider universal approximations of symmetric and anti-symmetric functions, which are important for applications in quantum physics, as well as other scientific and engineering computations. We give constructive approximations with explicit bounds on the number of parameters with respect to the dimension and the target accuracy $ε$. While the approximation still suffers from the curse of dimensionality, to the best of our knowledge, these are the first results in the literature with explicit error bounds for functions with symmetry or anti-symmetry constraints.

preprint2021arXiv

Complexity of randomized algorithms for underdamped Langevin dynamics

We establish an information complexity lower bound of randomized algorithms for simulating underdamped Langevin dynamics. More specifically, we prove that the worst $L^2$ strong error is of order $Ω(\sqrt{d}\, N^{-3/2})$, for solving a family of $d$-dimensional underdamped Langevin dynamics, by any randomized algorithm with only $N$ queries to $\nabla U$, the driving Brownian motion and its weighted integration, respectively. The lower bound we establish matches the upper bound for the randomized midpoint method recently proposed by Shen and Lee [NIPS 2019], in terms of both parameters $N$ and $d$.

preprint2021arXiv

Existence and computation of generalized Wannier functions for non-periodic systems in two dimensions and higher

Exponentially-localized Wannier functions (ELWFs) are an orthonormal basis of the Fermi projection of a material consisting of functions which decay exponentially fast away from their maxima. When the material is insulating and crystalline, conditions which guarantee existence of ELWFs in dimensions one, two, and three are well-known, and methods for constructing the ELWFs numerically are well-developed. We consider the case where the material is insulating but not necessarily crystalline, where much less is known. In one spatial dimension, Kivelson and Nenciu-Nenciu have proved ELWFs can be constructed as the eigenfunctions of a self-adjoint operator acting on the Fermi projection. In this work, we identify an assumption under which we can generalize the Kivelson-Nenciu-Nenciu result to two dimensions and higher. Under this assumption, we prove that ELWFs can be constructed as the eigenfunctions of a sequence of self-adjoint operators acting on the Fermi projection. We conjecture that the assumption we make is equivalent to vanishing of topological obstructions to the existence of ELWFs in the special case where the material is crystalline. We numerically verify that our construction yields ELWFs in various cases where our assumption holds and provide numerical evidence for our conjecture.

preprint2021arXiv

Neural Collapse with Cross-Entropy Loss

We consider the variational problem of cross-entropy loss with $n$ feature vectors on a unit hypersphere in $\mathbb{R}^d$. We prove that when $d \geq n - 1$, the global minimum is given by the simplex equiangular tight frame, which justifies the neural collapse behavior. We also prove that as $n \rightarrow \infty$ with fixed $d$, the minimizing points will distribute uniformly on the hypersphere and show a connection with the frame potential of Benedetto & Fickus.

preprint2021arXiv

Neural-Network Quantum States for Periodic Systems in Continuous Space

We introduce a family of neural quantum states for the simulation of strongly interacting systems in the presence of spatial periodicity. Our variational state is parameterized in terms of a permutationally-invariant part described by the Deep Sets neural-network architecture. The input coordinates to the Deep Sets are periodically transformed such that they are suitable to directly describe periodic bosonic systems. We show example applications to both one and two-dimensional interacting quantum gases with Gaussian interactions, as well as to $^4$He confined in a one-dimensional geometry. For the one-dimensional systems we find very precise estimations of the ground-state energies and the radial distribution functions of the particles. In two dimensions we obtain good estimations of the ground-state energies, comparable to results obtained from more conventional methods.

preprint2021arXiv

On explicit $L^2$-convergence rate estimate for piecewise deterministic Markov processes in MCMC algorithms

We establish $L^2$-exponential convergence rate for three popular piecewise deterministic Markov processes for sampling: the randomized Hamiltonian Monte Carlo method, the zigzag process, and the bouncy particle sampler. Our analysis is based on a variational framework for hypocoercivity, which combines a Poincaré-type inequality in time-augmented state space and a standard $L^2$ energy estimate. Our analysis provides explicit convergence rate estimates, which are more quantitative than existing results.

preprint2021arXiv

Symmetry Breaking in Density Functional Theory due to Dirac Exchange for a Hydrogen Molecule

We study symmetry breaking in the mean field solutions to the 2 electron hydrogen molecule within Kohn Sham (KS) local spin density function theory with Dirac exchange (the XLDA model). This simplified model shows behavior related to that of the (KS) spin density functional theory (SDFT) predictions in condensed and molecular systems. The Kohn Sham solutions to the constrained SDFT variation problem undergo spontaneous symmetry breaking as the relative strength of the non-convex exchange term increases. This results in the change of the molecular ground state from a paramagnetic state to an antiferromagnetic ground states and a stationary symmetric delocalized 1st excited state. We further characterize the limiting behavior of the minimizer when the strength of the exchange term goes to infinity. This leads to further bifurcations and highly localized states with varying character. The stability of the various solution classes is demonstrated by Hessian analysis. Finite element numerical results provide support for the formal conjectures.

preprint2020arXiv

A low-rank Schwarz method for radiative transport equation with heterogeneous scattering coefficient

Random sampling has been used to find low-rank structure and to build fast direct solvers for multiscale partial differential equations of various types. In this work, we design an accelerated Schwarz method for radiative transfer equations that makes use of approximate local solution maps constructed offline via a random sampling strategy. Numerical examples demonstrate the accuracy, robustness, and efficiency of the proposed approach.

preprint2020arXiv

A Mean-field Analysis of Deep ResNet and Beyond: Towards Provable Optimization Via Overparameterization From Depth

Training deep neural networks with stochastic gradient descent (SGD) can often achieve zero training loss on real-world tasks although the optimization landscape is known to be highly non-convex. To understand the success of SGD for training deep neural networks, this work presents a mean-field analysis of deep residual networks, based on a line of works that interpret the continuum limit of the deep residual network as an ordinary differential equation when the network capacity tends to infinity. Specifically, we propose a new continuum limit of deep residual networks, which enjoys a good landscape in the sense that every local minimizer is global. This characterization enables us to derive the first global convergence result for multilayer neural networks in the mean-field regime. Furthermore, without assuming the convexity of the loss landscape, our proof relies on a zero-loss assumption at the global minimizer that can be achieved when the model shares a universal approximation property. Key to our result is the observation that a deep residual network resembles a shallow network ensemble, i.e. a two-layer network. We bound the difference between the shallow network and our ResNet model via the adjoint sensitivity method, which enables us to apply existing mean-field analyses of two-layer networks to deep networks. Furthermore, we propose several novel training schemes based on the new continuous model, including one training procedure that switches the order of the residual blocks and results in strong empirical performance on the benchmark datasets.

preprint2020arXiv

A Proximal-Gradient Algorithm for Crystal Surface Evolution

As a counterpoint to recent numerical methods for crystal surface evolution, which agree well with microscopic dynamics but suffer from significant stiffness that prevents simulation on fine spatial grids, we develop a new numerical method based on the macroscopic partial differential equation, leveraging its formal structure as the gradient flow of the total variation energy, with respect to a weighted $H^{-1}$ norm. This gradient flow structure relates to several metric space gradient flows of recent interest, including 2-Wasserstein flows and their generalizations to nonlinear mobilities. We develop a novel semi-implicit time discretization of the gradient flow, inspired by the classical minimizing movements scheme (known as the JKO scheme in the 2-Wasserstein case). We then use a primal dual hybrid gradient (PDHG) method to compute each element of the semi-implicit scheme. In one dimension, we prove convergence of the PDHG method to the semi-implicit scheme, under general integrability assumptions on the mobility and its reciprocal. Finally, by taking finite difference approximations of our PDHG method, we arrive at a fully discrete numerical algorithm, with iterations that converge at a rate independent of the spatial discretization: in particular, the convergence properties do not deteriorate as we refine our spatial grid. We close with several numerical examples illustrating the properties of our method, including facet formation at local maxima, pinning at local minima, and convergence as the spatial and temporal discretizations are refined.

preprint2020arXiv

Bloch dynamics with second order Berry phase correction

We derive the semiclassical Bloch dynamics with the second-order Berry phase correction in the presence of the slow-varying scalar potential as perturbation. Our mathematical derivation is based on a two-scale WKB asymptotic analysis. For a uniform external electric field, the bi-characteristics system after a positional shift introduced by Berry connections agrees with the recent result in previous works. Moreover, for the case with a linear external electric field, we show that the extra terms arising in the bi-characteristics system after the positional shift are also gauge independent.

preprint2020arXiv

Butterfly-Net: Optimal Function Representation Based on Convolutional Neural Networks

Deep networks, especially convolutional neural networks (CNNs), have been successfully applied in various areas of machine learning as well as to challenging problems in other scientific and engineering fields. This paper introduces Butterfly-Net, a low-complexity CNN with structured and sparse cross-channel connections, together with a Butterfly initialization strategy for a family of networks. Theoretical analysis of the approximation power of Butterfly-Net to the Fourier representation of input data shows that the error decays exponentially as the depth increases. Combining Butterfly-Net with a fully connected neural network, a large class of problems are proved to be well approximated with network complexity depending on the effective frequency bandwidth instead of the input dimension. Regular CNN is covered as a special case in our analysis. Numerical experiments validate the analytical results on the approximation of Fourier kernels and energy functionals of Poisson's equations. Moreover, all experiments support that training from Butterfly initialization outperforms training from random initialization. Also, adding the remaining cross-channel connections, although significantly increase the parameter number, does not much improve the post-training accuracy and is more sensitive to data distribution.

preprint2020arXiv

Continuum limit and preconditioned Langevin sampling of the path integral molecular dynamics

We investigate the continuum limit that the number of beads goes to infinity in the ring polymer representation of thermal averages. Studying the continuum limit of the trajectory sampling equation sheds light on possible preconditioning techniques for sampling ring polymer configurations with large number of beads. We propose two preconditioned Langevin sampling dynamics, which are shown to have improved stability and sampling accuracy. We present a careful mode analysis of the preconditioned dynamics and show their connections to the normal mode, the staging coordinate and the Matsubara mode representation for ring polymers. In the case where the potential is quadratic, we show that the continuum limit of the preconditioned mass modified Langevin dynamics converges to its equilibrium exponentially fast, which suggests that the finite-dimensional counterpart has a dimension-independent convergence rate. In addition, the preconditioning techniques can be naturally applied to the multi-level quantum systems in the nonadiabatic regime, which are compatible with various numerical approaches.

preprint2020arXiv

Convergence of Stochastic-extended Lagrangian molecular dynamics method for polarizable force field simulation

Extended Lagrangian molecular dynamics (XLMD) is a general method for performing molecular dynamics simulations using quantum and classical many-body potentials. Recently several new XLMD schemes have been proposed and tested on several classes of many-body polarization models such as induced dipoles or Drude charges, by creating an auxiliary set of these same degrees of freedom that are reversibly integrated through time. This gives rise to a singularly perturbed Hamiltonian system that provides a good approximation to the time evolution of the real mutual polarization field. To further improve upon the accuracy of the XLMD dynamics, and to potentially extend it to other many-body potentials, we introduce a stochastic modification which leads to a set of singularly perturbed Langevin equations with degenerate noise. We prove that the resulting Stochastic-XLMD converges to the accurate dynamics, and the convergence rate is both optimal and is independent of the accuracy of the initial polarization field. We carefully study the scaling of the damping factor and numerical noise for efficient numerical simulation for Stochastic-XLMD, and we demonstrate the effectiveness of the method for model polarizable force field systems.

preprint2020arXiv

Defect resonances of truncated crystal structures

Defects in the atomic structure of crystalline materials may spawn electronic bound states, known as \emph{defect states}, which decay rapidly away from the defect. Simplified models of defect states typically assume the defect is surrounded on all sides by an infinite perfectly crystalline material. In reality the surrounding structure must be finite, and in certain contexts the structure can be small enough that edge effects are significant. In this work we investigate these edge effects and prove the following result. Suppose that a one-dimensional infinite crystalline material hosting a positive energy defect state is truncated a distance $M$ from the defect. Then, for sufficiently large $M$, there exists a resonance \emph{exponentially close} (in $M$) to the bound state eigenvalue. It follows that the truncated structure hosts a metastable state with an exponentially long lifetime. Our methods allow both the resonance frequency and associated resonant state to be computed to all orders in $e^{-M}$. We expect this result to be of particular interest in the context of photonic crystals, where defect states are used for wave-guiding and structures are relatively small. Finally, under a mild additional assumption we prove that if the defect state has negative energy then the truncated structure hosts a bound state with exponentially-close energy.

preprint2020arXiv

ELSI -- An Open Infrastructure for Electronic Structure Solvers

Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap matrices. System sizes can range from few to thousands or, in some examples, millions of atoms. Different discretization schemes (basis sets) and different system geometries (finite non-periodic vs. infinite periodic boundary conditions) yield matrices with different structures. The ELectronic Structure Infrastructure (ELSI) project provides an open-source software interface to facilitate the implementation and optimal use of high-performance solver libraries covering cubic scaling eigensolvers, linear scaling density-matrix-based algorithms, and other reduced scaling methods in between. In this paper, we present recent improvements and developments inside ELSI, mainly covering (1) new solvers connected to the interface, (2) matrix layout and communication adapted for parallel calculations of periodic and/or spin-polarized systems, (3) routines for density matrix extrapolation in geometry optimization and molecular dynamics calculations, and (4) general utilities such as parallel matrix I/O and JSON output. The ELSI interface has been integrated into four electronic structure code projects (DFTB+, DGDFT, FHI-aims, SIESTA), allowing us to rigorously benchmark the performance of the solvers on an equal footing. Based on results of a systematic set of large-scale benchmarks performed with Kohn-Sham density-functional theory and density-functional tight-binding theory, we identify factors that strongly affect the efficiency of the solvers, and propose a decision layer that assists with the solver selection process. Finally, we describe a reverse communication interface encoding matrix-free iterative solver strategies that are amenable, e.g., for use with planewave basis sets.

preprint2020arXiv

End-to-end Learning for Inter-Vehicle Distance and Relative Velocity Estimation in ADAS with a Monocular Camera

Inter-vehicle distance and relative velocity estimations are two basic functions for any ADAS (Advanced driver-assistance systems). In this paper, we propose a monocular camera-based inter-vehicle distance and relative velocity estimation method based on end-to-end training of a deep neural network. The key novelty of our method is the integration of multiple visual clues provided by any two time-consecutive monocular frames, which include deep feature clue, scene geometry clue, as well as temporal optical flow clue. We also propose a vehicle-centric sampling mechanism to alleviate the effect of perspective distortion in the motion field (i.e. optical flow). We implement the method by a light-weight deep neural network. Extensive experiments are conducted which confirm the superior performance of our method over other state-of-the-art methods, in terms of estimation accuracy, computational speed, and memory footprint.

preprint2020arXiv

Estimating Normalizing Constants for Log-Concave Distributions: Algorithms and Lower Bounds

Estimating the normalizing constant of an unnormalized probability distribution has important applications in computer science, statistical physics, machine learning, and statistics. In this work, we consider the problem of estimating the normalizing constant $Z=\int_{\mathbb{R}^d} e^{-f(x)}\,\mathrm{d}x$ to within a multiplication factor of $1 \pm \varepsilon$ for a $μ$-strongly convex and $L$-smooth function $f$, given query access to $f(x)$ and $\nabla f(x)$. We give both algorithms and lowerbounds for this problem. Using an annealing algorithm combined with a multilevel Monte Carlo method based on underdamped Langevin dynamics, we show that $\widetilde{\mathcal{O}}\Bigl(\frac{d^{4/3}κ+ d^{7/6}κ^{7/6}}{\varepsilon^2}\Bigr)$ queries to $\nabla f$ are sufficient, where $κ= L / μ$ is the condition number. Moreover, we provide an information theoretic lowerbound, showing that at least $\frac{d^{1-o(1)}}{\varepsilon^{2-o(1)}}$ queries are necessary. This provides a first nontrivial lowerbound for the problem.

preprint2020arXiv

LightPAFF: A Two-Stage Distillation Framework for Pre-training and Fine-tuning

While pre-training and fine-tuning, e.g., BERT~\citep{devlin2018bert}, GPT-2~\citep{radford2019language}, have achieved great success in language understanding and generation tasks, the pre-trained models are usually too big for online deployment in terms of both memory cost and inference speed, which hinders them from practical online usage. In this paper, we propose LightPAFF, a Lightweight Pre-training And Fine-tuning Framework that leverages two-stage knowledge distillation to transfer knowledge from a big teacher model to a lightweight student model in both pre-training and fine-tuning stages. In this way the lightweight model can achieve similar accuracy as the big teacher model, but with much fewer parameters and thus faster online inference speed. LightPAFF can support different pre-training methods (such as BERT, GPT-2 and MASS~\citep{song2019mass}) and be applied to many downstream tasks. Experiments on three language understanding tasks, three language modeling tasks and three sequence to sequence generation tasks demonstrate that while achieving similar accuracy with the big BERT, GPT-2 and MASS models, LightPAFF reduces the model size by nearly 5x and improves online inference speed by 5x-7x.

preprint2020arXiv

Neural Machine Translation with Error Correction

Neural machine translation (NMT) generates the next target token given as input the previous ground truth target tokens during training while the previous generated target tokens during inference, which causes discrepancy between training and inference as well as error propagation, and affects the translation accuracy. In this paper, we introduce an error correction mechanism into NMT, which corrects the error information in the previous generated tokens to better predict the next token. Specifically, we introduce two-stream self-attention from XLNet into NMT decoder, where the query stream is used to predict the next token, and meanwhile the content stream is used to correct the error information from the previous predicted tokens. We leverage scheduled sampling to simulate the prediction errors during training. Experiments on three IWSLT translation datasets and two WMT translation datasets demonstrate that our method achieves improvements over Transformer baseline and scheduled sampling. Further experimental analyses also verify the effectiveness of our proposed error correction mechanism to improve the translation quality.

preprint2020arXiv

Non-Convex Planar Harmonic Maps

We formulate a novel characterization of a family of invertible maps between two-dimensional domains. Our work follows two classic results: The Radó-Kneser-Choquet (RKC) theorem, which establishes the invertibility of harmonic maps into a convex planer domain; and Tutte's embedding theorem for planar graphs - RKC's discrete counterpart - which proves the invertibility of piecewise linear maps of triangulated domains satisfying a discrete-harmonic principle, into a convex planar polygon. In both theorems, the convexity of the target domain is essential for ensuring invertibility. We extend these characterizations, in both the continuous and discrete cases, by replacing convexity with a less restrictive condition. In the continuous case, Alessandrini and Nesi provide a characterization of invertible harmonic maps into non-convex domains with a smooth boundary by adding additional conditions on orientation preservation along the boundary. We extend their results by defining a condition on the normal derivatives along the boundary, which we call the cone condition; this condition is tractable and geometrically intuitive, encoding a weak notion of local invertibility. The cone condition enables us to extend Alessandrini and Nesi to the case of harmonic maps into non-convex domains with a piecewise-smooth boundary. In the discrete case, we use an analog of the cone condition to characterize invertible discrete-harmonic piecewise-linear maps of triangulations. This gives an analog of our continuous results and characterizes invertible discrete-harmonic maps in terms of the orientation of triangles incident on the boundary.

preprint2020arXiv

Optimal Orbital Selection for Full Configuration Interaction (OptOrbFCI): Pursuing the Basis Set Limit under a Budget

Full configuration interaction (FCI) solvers are limited to small basis sets due to their expensive computational costs. An optimal orbital selection for FCI (OptOrbFCI) is proposed to boost the power of existing FCI solvers to pursue the basis set limit under a computational budget. The optimization problem coincides with that of the complete active space SCF method (CASSCF), while OptOrbFCI is algorithmically quite different. OptOrbFCI effectively finds an optimal rotation matrix via solving a constrained optimization problem directly to compress the orbitals of large basis sets to one with a manageable size, conducts FCI calculations only on rotated orbital sets, and produces a variational ground-state energy and its wave function. Coupled with coordinate descent full configuration interaction (CDFCI), we demonstrate the efficiency and accuracy of the method on the carbon dimer and nitrogen dimer under basis sets up to cc-pV5Z. We also benchmark the binding curve of the nitrogen dimer under the cc-pVQZ basis set with 28 selected orbitals, which provide consistently lower ground-state energies than the FCI results under the cc-pVDZ basis set. The dissociation energy in this case is found to be of higher accuracy.

preprint2020arXiv

Random Sampling and Efficient Algorithms for Multiscale PDEs

We describe a numerical framework that uses random sampling to efficiently capture low-rank local solution spaces of multiscale PDE problems arising in domain decomposition. In contrast to existing techniques, our method does not rely on detailed analytical understanding of specific multiscale PDEs, in particular, their asymptotic limits. We present the application of the framework on two examples --- a linear kinetic equation and an elliptic equation with rough media. On these two examples, this framework achieves the asymptotic preserving property for the kinetic equations and numerical homogenization for the elliptic equations.

preprint2020arXiv

Stable Phase Retrieval from Locally Stable and Conditionally Connected Measurements

This paper is concerned with stable phase retrieval for a family of phase retrieval models we name "locally stable and conditionally connected" (LSCC) measurement schemes. For every signal $f$, we associate a corresponding weighted graph $G_f$, defined by the LSCC measurement scheme, and show that the phase retrievability of the signal $f$ is determined by the connectivity of $G_f$. We then characterize the phase retrieval stability of the signal $f$ by two measures that are commonly used in graph theory to quantify graph connectivity: the Cheeger constant of $G_f$ for real valued signals, and the algebraic connectivity of $G_f$ for complex valued signals. We use our results to study the stability of two phase retrieval models that can be cast as LSCC measurement schemes, and focus on understanding for which signals the "curse of dimensionality" can be avoided. The first model we discuss is a finite-dimensional model for locally supported measurements such as the windowed Fourier transform. For signals "without large holes", we show the stability constant exhibits only a mild polynomial growth in the dimension, in stark contrast with the exponential growth which uniform stability constants tend to suffer from; more precisely, in $R^d$ the constant grows proportionally to $d^{1/2}$, while in $C^d$ it grows proportionally to $d$. We also show the growth of the constant in the complex case cannot be reduced, suggesting that complex phase retrieval is substantially more difficult than real phase retrieval. The second model we consider is an infinite-dimensional phase retrieval problem in a principal shift invariant space. We show that despite the infinite dimensionality of this model, signals with monotone exponential decay will have a finite stability constant. In contrast, the stability bound provided by our results will be infinite if the signal's decay is polynomial.

preprint2020arXiv

Tensor Ring Decomposition: Optimization Landscape and One-loop Convergence of Alternating Least Squares

In this work, we study the tensor ring decomposition and its associated numerical algorithms. We establish a sharp transition of algorithmic difficulty of the optimization problem as the bond dimension increases: On one hand, we show the existence of spurious local minima for the optimization landscape even when the tensor ring format is much over-parameterized, i.e., with bond dimension much larger than that of the true target tensor. On the other hand, when the bond dimension is further increased, we establish one-loop convergence for alternating least square algorithm for tensor ring decomposition. The theoretical results are complemented by numerical experiments for both local minimum and one-loop convergence for the alternating least square algorithm.

preprint2020arXiv

The Iterated Projected Position Algorithm for Constructing Exponentially Localized Generalized Wannier Functions for Periodic and Non-Periodic Insulators in Two Dimensions and Higher

Localized bases play an important role in understanding electronic structure. In periodic insulators, a natural choice of localized basis is given by the Wannier functions which depend a choice of unitary transform known as a gauge transformation. Over the past few decades, there have been many works which have focused on optimizing the choice of gauge so that the corresponding Wannier functions are maximally localized or reflect some symmetry of the underlying system. In this work, we consider fully non-periodic materials where the usual Wannier functions are not well defined and gauge optimization is impossible. To tackle the problem of calculating exponentially localized generalized Wannier functions in both periodic and non-periodic system we discuss the "Iterated Projected Position (IPP)" algorithm. The IPP algorithm is based on matrix diagonalization and therefore unlike optimization based approaches it does not require initialization and cannot get stuck at a local minimum. Furthermore, the IPP algorithm is guaranteed by a rigorous analysis to produce exponentially localized functions under certain mild assumptions. We numerically demonstrate that the IPP algorithm can be used to calculate exponentially localized bases for the Haldane model, the Kane-Mele model (in both $\mathbb{Z}_2$ invariant even and $\mathbb{Z}_2$ invariant odd phases), and the $p_x + i p_y$ model on a quasi-crystal lattice.

preprint2019arXiv

A stochastic version of Stein Variational Gradient Descent for efficient sampling

We propose in this work RBM-SVGD, a stochastic version of Stein Variational Gradient Descent (SVGD) method for efficiently sampling from a given probability measure and thus useful for Bayesian inference. The method is to apply the Random Batch Method (RBM) for interacting particle systems proposed by Jin et al to the interacting particle systems in SVGD. While keeping the behaviors of SVGD, it reduces the computational cost, especially when the interacting kernel has long range. Numerical examples verify the efficiency of this new version of SVGD.

preprint2019arXiv

Computing edge states without hard truncation

We present a numerical method which accurately computes the discrete spectrum and associated bound states of Hamiltonians which model electronic "edge" states localized at boundaries of one and two-dimensional crystalline materials. The problem is non-trivial since arbitrarily large finite "hard" truncations of the Hamiltonian in the infinite bulk direction tend to produce spurious bound states partially supported at the truncation. Our method, which overcomes this difficulty, is to compute the Green's function of the Hamiltonian by imposing an appropriate boundary condition in the bulk direction; then, the spectral data is recovered via Riesz projection. We demonstrate our method's effectiveness by studies of edge states at a graphene zig-zag edge in the presence of defects modeled both by a discrete tight-binding model and a continuum PDE model under finite difference discretization. Our method may also be used to study states localized at domain wall-type edges in one and two-dimensional materials where the edge Hamiltonian is infinite in both directions; we demonstrate this for the case of a tight-binding model of distinct honeycomb structures joined along a zig-zag edge.

preprint2019arXiv

Coordinate-wise descent methods for leading eigenvalue problem

Leading eigenvalue problems for large scale matrices arise in many applications. Coordinate-wise descent methods are considered in this work for such problems based on a reformulation of the leading eigenvalue problem as a non-convex optimization problem. The convergence of several coordinate-wise methods is analyzed and compared. Numerical examples of applications to quantum many-body problems demonstrate the efficiency and provide benchmarks of the proposed coordinate-wise descent methods.

preprint2019arXiv

Dirac operators and domain walls

We study the eigenvalue problem for a one-dimensional Dirac operator with a spatially varying ``mass'' term. It is well-known that when the mass function has the form of a kink, or \emph{domain wall}, transitioning between strictly positive and strictly negative asymptotic mass, $\pmκ_\infty$, at $\pm\infty$, the Dirac operator has a simple eigenvalue of zero energy (geometric multiplicity equal to one) within a gap in the continuous spectrum, with corresponding \emph{zero mode}, an exponentially localized eigenfunction. We prove that when the mass function has the form of \emph{two} domain walls separated by a sufficiently large distance $2 δ$, the Dirac operator has two real simple eigenvalues of opposite sign and of order $e^{- 2 |κ_\infty| δ}$. The associated eigenfunctions are, up to $L^2$ error of order $e^{- 2 |κ_\infty| δ}$, linear combinations of shifted copies of the single domain wall zero mode. For the case of three domain walls, there are two non-zero simple eigenvalues as above and a simple eigenvalue at energy zero. Our methods are based on a Lyapunov-Schmidt reduction strategy and we outline their natural extension to the case of $n$ domain walls for which the minimal distance between domain walls is sufficiently large. The class of Dirac operators we consider controls the bifurcation of topologically protected ``edge states'' from Dirac points (linear band crossings) for classes of Schrödinger operators with domain-wall modulated periodic potentials in one and two space dimensions. The present results may be used to construct a rich class of defect modes in periodic structures modulated by multiple domain walls.

preprint2019arXiv

Discontinuous Hamiltonian Monte Carlo for discrete parameters and discontinuous likelihoods

Hamiltonian Monte Carlo has emerged as a standard tool for posterior computation. In this article, we present an extension that can efficiently explore target distributions with discontinuous densities. Our extension in particular enables efficient sampling from ordinal parameters though embedding of probability mass functions into continuous spaces. We motivate our approach through a theory of discontinuous Hamiltonian dynamics and develop a corresponding numerical solver. The proposed solver is the first of its kind, with a remarkable ability to exactly preserve the Hamiltonian. We apply our algorithm to challenging posterior inference problems to demonstrate its wide applicability and competitive performance.

preprint2019arXiv

Fisher information regularization schemes for Wasserstein gradient flows

We propose a variational scheme for computing Wasserstein gradient flows. The scheme builds upon the Jordan--Kinderlehrer--Otto framework with the Benamou-Brenier's dynamic formulation of the quadratic Wasserstein metric and adds a regularization by the Fisher information. This regularization can be derived in terms of energy splitting and is closely related to the Schr{ö}dinger bridge problem. It improves the convexity of the variational problem and automatically preserves the non-negativity of the solution. As a result, it allows us to apply sequential quadratic programming to solve the sub-optimization problem. We further save the computational cost by showing that no additional time interpolation is needed in the underlying dynamic formulation of the Wasserstein-2 metric, and therefore, the dimension of the problem is vastly reduced. Several numerical examples, including porous media equation, nonlinear Fokker-Planck equation, aggregation diffusion equation, and Derrida-Lebowitz-Speer-Spohn equation, are provided. These examples demonstrate the simplicity and stableness of the proposed scheme.

preprint2019arXiv

Stochastic modified equations for the asynchronous stochastic gradient descent

We propose a stochastic modified equations (SME) for modeling the asynchronous stochastic gradient descent (ASGD) algorithms. The resulting SME of Langevin type extracts more information about the ASGD dynamics and elucidates the relationship between different types of stochastic gradient algorithms. We show the convergence of ASGD to the SME in the continuous time limit, as well as the SME's precise prediction to the trajectories of ASGD with various forcing terms. As an application of the SME, we propose an optimal mini-batching strategy for ASGD via solving the optimal control problem of the associated SME.

preprint2017arXiv

Bold Diagrammatic Monte Carlo in the Lens of Stochastic Iterative Methods

This work aims at understanding of bold diagrammatic Monte Carlo (BDMC) methods for stochastic summation of Feynman diagrams from the angle of stochastic iterative methods. The convergence enhancement trick of the BDMC is investigated from the analysis of condition number and convergence of the stochastic iterative methods. Numerical experiments are carried out for model systems to compare the BDMC with related stochastic iterative approaches.

preprint2016arXiv

A convergent method for linear half-space kinetic equations

We give a unified proof for the well-posedness of a class of linear half-space equations with general incoming data and construct a Galerkin method to numerically resolve this type of equations in a systematic way. Our main strategy in both analysis and numerics includes three steps: adding damping terms to the original half-space equation, using an inf-sup argument and even-odd decomposition to establish the well-posedness of the damped equation, and then recovering solutions to the original half-space equation. The proposed numerical methods for the damped equation is shown to be quasi-optimal and the numerical error of approximations to the original equation is controlled by that of the damped equation. This efficient solution to the half-space problem is useful for kinetic-fluid coupling simulations.

preprint2016arXiv

Decay estimates of discretized Green's functions for Schrödinger type operators

For a sparse non-singular matrix $A$, generally $A^{-1}$ is a dense matrix. However, for a class of matrices, $A^{-1}$ can be a matrix with off-diagonal decay properties, i.e. $\lvert A^{-1}_{ij}\rvert$ decays fast to $0$ with respect to the increase of a properly defined distance between $i$ and $j$. Here we consider the off-diagonal decay properties of discretized Green's functions for Schrödinger type operators. We provide decay estimates for discretized Green's functions obtained from the finite difference discretization, and from a variant of the pseudo-spectral discretization. The asymptotic decay rate in our estimate is independent of the domain size and of the discretization parameter. We verify the decay estimate with numerical results for one-dimensional Schrödinger type operators.

preprint2016arXiv

Dislocation climb models from atomistic scheme to dislocation dynamics

We develop a mesoscopic dislocation dynamics model for vacancy-assisted dislocation climb by upscalings from a stochastic model on the atomistic scale. Our models incorporate microscopic mechanisms of (i) bulk diffusion of vacancies, (ii) vacancy exchange dynamics between bulk and dislocation core, (iii) vacancy pipe diffusion along the dislocation core, and (iv) vacancy attachment-detachment kinetics at jogs leading to the motion of jogs. Our mesoscopic model consists of the vacancy bulk diffusion equation and a dislocation climb velocity formula. The effects of pipe diffusion and the jog structure on dislocations are incorporated by a Robin boundary condition near the dislocations for the bulk diffusion equation and a new contribution in the dislocation climb velocity due to vacancy pipe diffusion driven by the stress variation along the dislocation. Our climb formulation is able to quantitatively describe the translation of prismatic loops at low temperatures when the bulk diffusion is negligible. Using this new formulation, we derive analytical formulas for the climb velocity of a straight edge dislocation and a prismatic circular loop. Our dislocation climb formulation can be implemented in dislocation dynamics simulations to incorporate all the above four microscopic mechanisms of dislocation climb.

preprint2016arXiv

Frozen Gaussian approximation for high frequency wave propagation in periodic media

Propagation of high-frequency wave in periodic media is a challenging problem due to the existence of multiscale characterized by short wavelength, small lattice constant and large physical domain size. Conventional computational methods lead to extremely expensive costs, especially in high dimensions. In this paper, based on Bloch decomposition and asymptotic analysis in the phase space, we derive the frozen Gaussian approximation for high-frequency wave propagation in periodic media and establish its converge to the true solution. The formulation leads to efficient numerical algorithms, which are presented in a companion paper [Delgadillo, Lu and Yang, arXiv:1509.05552].

preprint2016arXiv

Gauge-invariant frozen Gaussian approximation method for the Schrödinger equation with periodic potentials

We develop a gauge-invariant frozen Gaussian approximation (GIFGA) method for the linear Schrödinger equation (LSE) with periodic potentials in the semiclassical regime. The method generalizes the Herman-Kluk propagator for LSE to the case with periodic media. It provides an efficient computational tool based on asymptotic analysis on phase space and Bloch waves to capture the high-frequency oscillations of the solution. Compared to geometric optics and Gaussian beam methods, GIFGA works in both scenarios of caustics and beam spreading. Moreover, it is invariant with respect to the gauge choice of the Bloch eigenfunctions, and thus avoids the numerical difficulty of computing gauge-dependent Berry phase. We numerically test the method by several one-dimensional examples, in particular, the first order convergence is validated, which agrees with our companion analysis paper [Delgadillo, Lu and Yang, arXiv:1504.08051].

preprint2016arXiv

Improved sampling and validation of frozen Gaussian approximation with surface hopping algorithm for nonadiabatic dynamics

In the spirit of the fewest switches surface hopping, the frozen Gaussian approximation with surface hopping (FGA-SH) method samples a path integral representation of the non-adiabatic dynamics in the semiclassical regime. An improved sampling scheme is developed in this work for FGA-SH based on birth and death branching processes. The algorithm is validated for the standard test examples of non-adiabatic dynamics.

preprint2016arXiv

PEXSI-$Σ$: A Green's function embedding method for Kohn-Sham density functional theory

In this paper, we propose a new Green's function embedding method called PEXSI-$Σ$ for describing complex systems within the Kohn-Sham density functional theory (KSDFT) framework, after revisiting the physics literature of Green's function embedding methods from a numerical linear algebra perspective. The PEXSI-$Σ$ method approximates the density matrix using a set of nearly optimally chosen Green's functions evaluated at complex frequencies. For each Green's function, the complex boundary conditions are described by a self energy matrix $Σ$ constructed from a physical reference Green's function, which can be computed relatively easily. In the linear regime, such treatment of the boundary condition can be numerically exact. The support of the $Σ$ matrix is restricted to degrees of freedom near the boundary of computational domain, and can be interpreted as a frequency dependent surface potential. This makes it possible to perform KSDFT calculations with $\mathcal{O}(N^2)$ computational complexity, where $N$ is the number of atoms within the computational domain. Green's function embedding methods are also naturally compatible with atomistic Green's function methods for relaxing the atomic configuration outside the computational domain. As a proof of concept, we demonstrate the accuracy of the PEXSI-$Σ$ method for graphene with divacancy and dislocation dipole type of defects using the DFTB+ software package.

preprint2016arXiv

Preconditioning orbital minimization method for planewave discretization

We present an efficient preconditioner for the orbital minimization method when the Hamiltonian is discretized using planewaves (i.e., pseudospectral method). This novel preconditioner is based on an approximate Fermi operator projection by pole expansion, combined with the sparsifying preconditioner to efficiently evaluate the pole expansion for a wide range of Hamiltonian operators. Numerical results validate the performance of the new preconditioner for the orbital minimization method, in particular, the iteration number is reduced to $O(1)$ and often only a few iterations are enough for convergence.

preprint2016arXiv

Thermalization of oscillator chains with onsite anharmonicity and comparison with kinetic theory

We perform microscopic molecular dynamics simulations of particle chains with an onsite anharmonicity to study relaxation of spatially homogeneous states to equilibrium, and directly compare the simulations with the corresponding Boltzmann-Peierls kinetic theory. The Wigner function serves as common interface between the microscopic and kinetic level. We demonstrate quantitative agreement after an initial transient time interval. In particular, besides energy conservation, we observe the additional quasi-conservation of the phonon density, defined via an ensemble average of the related microscopic field variables and exactly conserved by the kinetic equations. On super-kinetic time scales, density quasi-conservation is lost while energy remains conserved, and we find evidence for eventual relaxation of the density to its canonical ensemble value. However, the precise mechanism remains unknown and is not captured by the Boltzmann-Peierls equations.

preprint2016arXiv

Wavepackets in inhomogeneous periodic media: effective particle-field dynamics and Berry curvature

We consider a model of an electron in a crystal moving under the influence of an external electric field: Schrödinger's equation with a potential which is the sum of a periodic function and a general smooth function. We identify two dimensionless parameters: (re-scaled) Planck's constant and the ratio of the lattice spacing to the scale of variation of the external potential. We consider the special case where both parameters are equal and denote this parameter $ε$. In the limit $ε\downarrow 0$, we prove the existence of solutions known as semiclassical wavepackets which are asymptotic up to `Ehrenfest time' $t \sim \ln 1/ε$. To leading order, the center of mass and average quasi-momentum of these solutions evolve along trajectories generated by the classical Hamiltonian given by the sum of the Bloch band energy and the external potential. We then derive all corrections to the evolution of these observables proportional to $ε$. The corrections depend on the gauge-invariant Berry curvature of the Bloch band, and a coupling to the evolution of the wave-packet envelope which satisfies Schrödinger's equation with a time-dependent harmonic oscillator Hamiltonian. This infinite dimensional coupled `particle-field' system may be derived from an `extended' $ε$-dependent Hamiltonian. It is known that such coupling of observables (discrete particle-like degrees of freedom) to the wave-envelope (continuum field-like degrees of freedom) can have a significant impact on the overall dynamics.

preprint2015arXiv

An isoperimetric problem with Coulomb repulsion and attraction to a background nucleus

We study an isoperimetric problem the energy of which contains the perimeter of a set, Coulomb repulsion of the set with itself, and attraction of the set to a background nucleus as a point charge with charge $Z$. For the variational problem with constrained volume $V$, our main result is that the minimizer does not exist if $V - Z$ is larger than a constant multiple of $\max(Z^{2/3}, 1)$. The main technical ingredients of our proof are a uniform density lemma and electrostatic screening arguments.

preprint2015arXiv

Analysis of the divide-and-conquer method for electronic structure calculations

We study the accuracy of the divide-and-conquer method for electronic structure calculations. The analysis is conducted for a prototypical subdomain problem in the method. We prove that the pointwise difference between electron densities of the global system and the subsystem decays exponentially as a function of the distance away from the boundary of the subsystem, under the gap assumption of both the global system and the subsystem. We show that gap assumption is crucial for the accuracy of the divide-and-conquer method by numerical examples. In particular, we show examples with the loss of accuracy when the gap assumption of the subsystem is invalid.

preprint2015arXiv

Combining $2D$ synchrosqueezed wave packet transform with optimization for crystal image analysis

We develop a variational optimization method for crystal analysis in atomic resolution images, which uses information from a 2D synchrosqueezed transform (SST) as input. The synchrosqueezed transform is applied to extract initial information from atomic crystal images: crystal defects, rotations and the gradient of elastic deformation. The deformation gradient estimate is then improved outside the identified defect region via a variational approach, to obtain more robust results agreeing better with the physical constraints. The variational model is optimized by a nonlinear projected conjugate gradient method. Both examples of images from computer simulations and imaging experiments are analyzed, with results demonstrating the effectiveness of the proposed method.

preprint2015arXiv

Compression of the electron repulsion integral tensor in tensor hypercontraction format with cubic scaling cost

Electron repulsion integral tensor has ubiquitous applications in quantum chemistry calculations. In this work, we propose an algorithm which compresses the electron repulsion tensor into the tensor hypercontraction format with $\mathcal{O}(n N^2 \log N)$ computational cost, where $N$ is the number of orbital functions and $n$ is the number of spatial grid points that the discretization of each orbital function has. The algorithm is based on a novel strategy of density fitting using a selection of a subset of spatial grid points to approximate the pair products of orbital functions on the whole domain.

preprint2015arXiv

Crystal image analysis using $2D$ synchrosqueezed transforms

We propose efficient algorithms based on a band-limited version of 2D synchrosqueezed transforms to extract mesoscopic and microscopic information from atomic crystal images. The methods analyze atomic crystal images as an assemblage of non-overlapping segments of 2D general intrinsic mode type functions, which are superpositions of non-linear wave-like components. In particular, crystal defects are interpreted as the irregularity of local energy; crystal rotations are described as the angle deviation of local wave vectors from their references; the gradient of a crystal elastic deformation can be obtained by a linear system generated by local wave vectors. Several numerical examples of synthetic and real crystal images are provided to illustrate the efficiency, robustness, and reliability of our methods.

preprint2015arXiv

Diffusion approximations and domain decomposition method of linear transport equations: asymptotics and numerics

In this paper we construct numerical schemes to approximate linear transport equations with slab geometry by diffusion equations. We treat both the case of pure diffusive scaling and the case where kinetic and diffusive scalings coexist. The diffusion equations and their data are derived from asymptotic and layer analysis which allows general scattering kernels and general data. We apply the half-space solver in [20] to resolve the boundary layer equation and obtain the boundary data for the diffusion equation. The algorithms are validated by numerical experiments and also by error analysis for the pure diffusive scaling case.

preprint2015arXiv

Emergence of step flow from atomistic scheme of epitaxial growth in 1+1 dimensions

The Burton-Cabrera-Frank (BCF) model for the flow of line defects (steps) on crystal surfaces has offered useful insights into nanostructure evolution. This model has rested on phenomenological grounds. Our goal is to show via scaling arguments the emergence of the BCF theory for non-interacting steps from a stochastic atomistic scheme of a simplified kinetic solid-on-solid model in one spatial dimension. Our main assumptions are: adsorbed atoms (adatoms) form a dilute system, and elastic effects of the crystal lattice are absent. The step edge is treated as a front that propagates via probabilistic rules for atom attachment and detachment at the step. We formally derive a quasistatic step flow description by averaging out the stochastic scheme when terrace diffusion, adatom desorption and deposition from above are present.

preprint2015arXiv

Fast algorithm for periodic density fitting for Bloch waves

We propose an efficient algorithm for density fitting of Bloch waves for Hamiltonian operators with periodic potential. The algorithm is based on column selection and random Fourier projection of the orbital functions. The computational cost of the algorithm scales as $\mathcal{O}\bigl(N_{\text{grid}} N^2 + N_{\text{grid}} NK \log (NK)\bigr)$, where $N_{\text{grid}}$ is number of spatial grid points, $K$ is the number of sampling $k$-points in first Brillouin zone, and $N$ is the number of bands under consideration. We validate the algorithm by numerical examples in both two and three dimensions.

preprint2015arXiv

Half-space Kinetic Equations with General Boundary Conditions

We study half-space linear kinetic equations with general boundary conditions that consist of both given incoming data and various type of reflections, extending our previous work [LLS14] on half-space equations with incoming boundary conditions. As in [LLS14], the main technique is a damping adding-removing procedure. We establish the well-posedness of linear (or linearized) half-space equations with general boundary conditions and quasi-optimality of the numerical scheme. The numerical method is validated by examples including a two-species transport equation, a multi-frequency transport equation, and the linearized BGK equation in 2D velocity space.

preprint2015arXiv

Localized density matrix minimization and linear scaling algorithms

We propose a convex variational approach to compute localized density matrices for both zero temperature and finite temperature cases, by adding an entry-wise $\ell_1$ regularization to the free energy of the quantum system. Based on the fact that the density matrix decays exponential away from the diagonal for insulating system or system at finite temperature, the proposed $\ell_1$ regularized variational method provides a nice way to approximate the original quantum system. We provide theoretical analysis of the approximation behavior and also design convergence guaranteed numerical algorithms based on Bregman iteration. More importantly, the $\ell_1$ regularized system naturally leads to localized density matrices with banded structure, which enables us to develop approximating algorithms to find the localized density matrices with computation cost linearly dependent on the problem size.

preprint2015arXiv

Numerical scheme for a spatially inhomogeneous matrix-valued quantum Boltzmann equation

We develop an efficient algorithm for a spatially inhomogeneous matrix-valued quantum Boltzmann equation derived from the Hubbard model. The distribution functions are $2 \times 2$ matrix-valued to accommodate the spin degree of freedom, and the scalar quantum Boltzmann equation is recovered as special case when all matrices are proportional to the identity. We use Fourier discretization and fast Fourier transform to efficiently evaluate the collision kernel with spectral accuracy, and numerically investigate periodic, Dirichlet and Maxwell boundary conditions. Model simulations quantify the convergence to local and global thermal equilibrium.

preprint2015arXiv

Orbital-free density functional theory of out-of-plane charge screening in graphene

We propose a density functional theory of Thomas-Fermi-Dirac-von Weizsäcker type to describe the response of a single layer of graphene resting on a dielectric substrate to a point charge or a collection of charges some distance away from the layer. We formulate a variational setting in which the proposed energy functional admits minimizers, both in the case of free graphene layers and under back-gating. We further provide conditions under which those minimizers are unique and correspond to configurations consisting of inhomogeneous density profiles of charge carrier of only one type. The associated Euler-Lagrange equation for the charge density is also obtained, and uniqueness, regularity and decay of the minimizers are proved under general conditions. In addition, a bifurcation from zero to non-zero response at a finite threshold value of the external charge is proved.

preprint2015arXiv

Traction Boundary Conditions for Molecular Static Simulations

This paper presents a consistent approach to prescribe traction boundary conditions in atomistic models. Due to the typical multiple-neighbor interactions, finding an appropriate boundary condition that models a desired traction is a non-trivial task. We first present a one-dimensional example, which demonstrates how such boundary conditions can be formulated. We further analyze the stability, and derive its continuum limit. We also show how the boundary conditions can be extended to higher dimensions with an application to a dislocation dipole problem under shear stress.

preprint2014arXiv

Density matrix minimization with $\ell_1$ regularization

We propose a convex variational principle to find sparse representation of low-lying eigenspace of symmetric matrices. In the context of electronic structure calculation, this corresponds to a sparse density matrix minimization algorithm with $\ell_1$ regularization. The minimization problem can be efficiently solved by a split Bergman iteration type algorithm. We further prove that from any initial condition, the algorithm converges to a minimizer of the variational principle.

preprint2014arXiv

Efficient rare event simulation for failure problems in random media

In this paper we study rare events associated to solutions of elliptic partial differential equations with spatially varying random coefficients. The random coefficients follow the lognormal distribution, which is determined by a Gaussian process. This model is employed to study the failure problem of elastic materials in random media in which the failure is characterized by that the strain field exceeds a high threshold. We propose an efficient importance sampling scheme to compute small failure probabilities in the high threshold limit. The change of measure in our scheme is parametrized by two density functions. The efficiency of the importance sampling scheme is validated by numerical examples.

preprint2014arXiv

Exact dynamical coarse-graining without time-scale separation

A family of collective variables is proposed to perform exact dynamical coarse-graining even in systems without time scale separation. More precisely, it is shown that these variables are not slow in general but they satisfy an overdamped Langevin equation that statistically preserves the sequence in which any regions in collective variable space are visited and permits to calculate exactly the mean first passage times from any such region to another. The role of the free energy and diffusion coefficient in this overdamped Langevin equation is discussed, along with the way they transform under any change of variable in collective variable space. These results apply both for systems with and without inertia, and they can be generalized to using several collective variables simultaneously. The view they offer on what makes collective variables and reaction coordinates optimal breaks from the standard notion that good collective variable must be slow variable, and it suggests new ways to interpret data from molecular dynamic simulations and experiments.

preprint2014arXiv

Stability of a force-based hybrid method with planar sharp interface

We study a force-based hybrid method that couples atomistic model with Cauchy-Born elasticity model with sharp transition interface. We identify stability conditions that guarantee the convergence of the hybrid scheme to the solution of the atomistic model with second order accuracy, as the ratio between lattice parameter and the characteristic length scale of the deformation tends to zero. Convergence is established for hybrid schemes with planar sharp interface for system without defects, with general finite range atomistic potential and simple lattice structure. The key ingredient of the proof is regularity and stability analysis of elliptic systems of difference equations. We apply the results to atomistic-to-continuum scheme for a 2D triangular lattice with planar interface.

preprint2014arXiv

Strang Splitting Methods for a quasilinear Schrödinger equation - Convergence, Instability and Dynamics

We study the Strang splitting scheme for quasilinear Schrödinger equations. We establish the convergence of the scheme for solutions with small initial data. We analyze the linear instability of the numerical scheme, which explains the numerical blow-up of large data solutions and connects to analytical breakdown of regularity of solutions to quasilinear Schrödinger equations. Numerical tests are performed for a modified version of the superfluid thin film equation.

preprint2013arXiv

Analysis of the Time Reversible Born-Oppenheimer Molecular Dynamics

We analyze the time reversible Born-Oppenheimer molecular dynamics (TRBOMD) scheme, which preserves the time reversibility of the Born-Oppenheimer molecular dynamics even with non-convergent self-consistent field iteration. In the linear response regime, we derive the stability condition as well as the accuracy of TRBOMD for computing physical properties such as the phonon frequency obtained from the molecular dynamic simulation. We connect and compare TRBOMD with the Car-Parrinello molecular dynamics in terms of accuracy and stability. We further discuss the accuracy of TRBOMD beyond the linear response regime for non-equilibrium dynamics of nuclei. Our results are demonstrated through numerical experiments using a simplified one dimensional model for Kohn-Sham density functional theory.

preprint2013arXiv

Reactive trajectories and the transition path process

We study the trajectories of a solution $X_t$ to an Itô stochastic differential equation in $\Rm^d$, as the process passes between two disjoint open sets, $A$ and $B$. These segments of the trajectory are called transition paths or reactive trajectories, and they are of interest in the study of chemical reactions and thermally activated processes. In that context, the sets $A$ and $B$ represent reactant and product states. Our main results describe the probability law of these transition paths in terms of a transition path process $Y_t$, which is a strong solution to an auxiliary SDE having a singular drift term. We also show that statistics of the transition path process may be recovered by empirical sampling of the original process $X_t$. As an application of these ideas, we prove various representation formulas for statistics of the transition paths. We also identify the density and current of transition paths. Our results fit into the framework of the transition path theory by E and Vanden-Eijnden.

preprint2013arXiv

Seismic modeling using the frozen Gaussian approximation

We adopt the frozen Gaussian approximation (FGA) for modeling seismic waves. The method belongs to the category of ray-based beam methods. It decomposes seismic wavefield into a set of Gaussian functions and propagates these Gaussian functions along appropriate ray paths. As opposed to the classic Gaussian-beam method, FGA keeps the Gaussians frozen (at a fixed width) during the propagation process and adjusts their amplitudes to produce an accurate approximation after summation. We perform the initial decomposition of seismic data using a fast version of the Fourier-Bros-Iagolnitzer (FBI) transform and propagate the frozen Gaussian beams numerically using ray tracing. A test using a smoothed Marmousi model confirms the validity of FGA for accurate modeling of seismic wavefields.

preprint2012arXiv

A variational perspective on cloaking by anomalous localized resonance

A body of literature has developed concerning "cloaking by anomalous localized resonance". The mathematical heart of the matter involves the behavior of a divergence-form elliptic equation in the plane, $\nabla\cdot (a(x)\nabla u(x)) = f(x)$. The complex-valued coefficient has a matrix-shell-core geometry, with real part equal to 1 in the matrix and the core, and -1 in the shell; one is interested in understanding the resonant behavior of the solution as the imaginary part of $a(x)$ decreases to zero (so that ellipticity is lost). Most analytical work in this area has relied on separation of variables, and has therefore been restricted to radial geometries. We introduce a new approach based on a pair of dual variational principles, and apply it to some non-radial examples. In our examples, as in the radial setting, the spatial location of the source $f$ plays a crucial role in determining whether or not resonance occurs.

preprint2012arXiv

The Landscape of Complex Networks

Topological landscape is introduced for networks with functions defined on the nodes. By extending the notion of gradient flows to the network setting, critical nodes of different indices are defined. This leads to a concise and hierarchical representation of the network. Persistent homology from computational topology is used to design efficient algorithms for performing such analysis. Applications to some examples in social and biological networks are demonstrated, which show that critical nodes carry important information about structures and dynamics of such networks.

preprint2011arXiv

Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation

Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham Hamiltonian generally results in a large number of basis functions per atom in order to resolve the rapid oscillations of the Kohn-Sham orbitals around the nuclei. Previous attempts to reduce the number of basis functions per atom include the usage of atomic orbitals and similar objects, but the atomic orbitals generally require fine tuning in order to reach high accuracy. We present a novel discretization scheme that adaptively and systematically builds the rapid oscillations of the Kohn-Sham orbitals around the nuclei as well as environmental effects into the basis functions. The resulting basis functions are localized in the real space, and are discontinuous in the global domain. The continuous Kohn-Sham orbitals and the electron density are evaluated from the discontinuous basis functions using the discontinuous Galerkin (DG) framework. Our method is implemented in parallel and the current implementation is able to handle systems with at least thousands of atoms. Numerical examples indicate that our method can reach very high accuracy (less than 1meV) with a very small number ($4\sim 40$) of basis functions per atom.

preprint2011arXiv

Cauchy-Born rule and spin density wave for the spin-polarized Thomas-Fermi-Dirac-von Weizsacker model

The electronic structure (electron charges and spins) of a perfect crystal under external magnetic field is analyzed using the spin-polarized Thomas-Fermi-Dirac-von Weizsacker model. An extension of the classical Cauchy-Born rule for crystal lattices is established for the electronic structure under sharp stability conditions on charge density wave and spin density wave. A Landau-Lifschitz type micromagnetic energy functional is derived.

preprint2011arXiv

Convergence of a force-based hybrid method for atomistic and continuum models in three dimension

We study a force-based hybrid method that couples atomistic models with nonlinear Cauchy-Born elasticity models. We show that the proposed scheme converges quadratically to the solution of the atomistic model, as the ratio between lattice parameter and the characteristic length scale of the deformation tends to zero. Convergence is established for general short-ranged atomistic potential and for simple lattices in three dimension. The convergence is based on consistency and stability analysis. General tools are developed in the framework of pseudo-difference operators for stability analysis in arbitrary dimension of the multiscale atomistic and continuum coupling methods.

preprint2011arXiv

Frozen Gaussian approximation for general linear strictly hyperbolic system: formulation and Eulerian methods

The frozen Gaussian approximation, proposed in [Lu and Yang, [15]], is an efficient computational tool for high frequency wave propagation. We continue in this paper the development of frozen Gaussian approximation. The frozen Gaussian approximation is extended to general linear strictly hyperbolic systems. Eulerian methods based on frozen Gaussian approximation are developed to overcome the divergence problem of Lagrangian methods. The proposed Eulerian methods can also be used for the Herman-Kluk propagator in quantum mechanics. Numerical examples verify the performance of the proposed methods.

preprint2011arXiv

Frozen Gaussian approximation for high frequency wave propagation

We propose the frozen Gaussian approximation for computation of high frequency wave propagation. This method approximates the solution to the wave equation by an integral representation. It provides a highly efficient computational tool based on the asymptotic analysis on the phase plane. Compared to geometric optics, it provides a valid solution around caustics. Compared to the Gaussian beam method, it not only overcomes the drawback of beam spreading but also improves the asymptotic accuracy. We give several numerical examples to verify that the frozen Gaussian approximation performs well in the presence of caustics and when the Gaussian beam spreads.

preprint2011arXiv

Optimized local basis set for Kohn-Sham density functional theory

We develop a technique for generating a set of optimized local basis functions to solve models in the Kohn-Sham density functional theory for both insulating and metallic systems. The optimized local basis functions are obtained by solving a minimization problem in an admissible set determined by a large number of primitive basis functions. Using the optimized local basis set, the electron energy and the atomic force can be calculated accurately with a small number of basis functions. The Pulay force is systematically controlled and is not required to be calculated, which makes the optimized local basis set an ideal tool for ab initio molecular dynamics and structure optimization. We also propose a preconditioned Newton-GMRES method to obtain the optimized local basis functions in practice. The optimized local basis set is able to achieve high accuracy with a small number of basis functions per atom when applied to a one dimensional model problem.

preprint2010arXiv

Convergence of frozen Gaussian approximation for high frequency wave propagation

The frozen Gaussian approximation provides a highly efficient computational method for high frequency wave propagation. The derivation of the method is based on asymptotic analysis. In this paper, for general linear strictly hyperbolic system, we establish the rigorous convergence result for frozen Gaussian approximation. As a byproduct, higher order frozen Gaussian approximation is developed.

preprint2010arXiv

Fast construction of hierarchical matrix representation from matrix-vector multiplication

We develop a hierarchical matrix construction algorithm using matrix-vector multiplications, based on the randomized singular value decomposition of low-rank matrices. The algorithm uses $\mathcal{O}(\log n)$ applications of the matrix on structured random test vectors and $\mathcal{O}(n \log n)$ extra computational cost, where $n$ is the dimension of the unknown matrix. Numerical examples on constructing Green's functions for elliptic operators in two dimensions show efficiency and accuracy of the proposed algorithm.

preprint2008arXiv

Multipole Representation of the Fermi Operator with Application to the Electronic Structure Analysis of Metallic Systems

We propose a multipole representation of the Fermi-Dirac function and the Fermi operator, and use this representation to develop algorithms for electronic structure analysis of metallic systems. The new algorithm is quite simple and efficient. Its computational cost scales logarithmically with $βΔ\eps$ where $β$ is the inverse temperature, and $Δ\eps$ is the width of the spectrum of the discretized Hamiltonian matrix.