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Published work

45 published item(s)

preprint2026arXiv

One for All: A Non-Linear Transformer can Enable Cross-Domain Generalization for In-Context Reinforcement Learning

A central challenge in reinforcement learning (RL) is to learn models that generalize beyond the tasks on which they are trained, a goal traditionally pursued through multi-task and meta RL. Recently, transformer architectures have emerged as a promising approach, enabling adaptation to new tasks via in-context learning without explicit parameter updates. From a functional perspective, a transformer can be viewed as a functional operator that maps a context to a task-specific function. It is thus fundamental to understand and design this operator to support stronger generalization in RL. In this work, we address this resulting question of generalization from a kernel-based perspective by establishing a connection between non-linear transformers and kernel-based temporal difference learning. By interpreting the transformer as performing regression in a Reproducing Kernel Hilbert Space (RKHS), we show that value functions from different domains can be represented using a shared set of weights, provided they lie within the same RKHS. Experiments on multiple MetaWorld domains support this interpretation, demonstrating convergence of the temporal-difference objective.

preprint2022arXiv

A Search for Millilensing Gamma-Ray Bursts in the Observations of Fermi GBM

Millilensing of Gamma-Ray Bursts (GRBs) is expected to manifest as multiple emission episodes in a single triggered GRB with similar light-curve patterns and similar spectrum properties. Identifying such lensed GRBs could help improve constraints on the abundance of compact dark matter. Here we present a systemic search for millilensing among 3000 GRBs observed by the \textit{Fermi} GBM up to 2021 April. Eventually we find 4 interesting candidates by performing auto-correlation test, hardness test, and time-integrated/resolved spectrum test to the whole sample. GRB 081126A and GRB 090717A are ranked as the first class candidate based on their excellent performance both in temporal and spectrum analysis. GRB 081122A and GRB 110517B are ranked as the second class candidates (suspected candidates), mainly because their two emission episodes show clear deviations in part of the time-resolved spectrum or in the time-integrated spectrum. Considering a point mass model for the gravitational lens, our results suggest that the density parameter of lens objects with mass $M_{\rm L}\sim10^{6} M_{\odot}$ is larger than $1.5\times10^{-3}$.

preprint2022arXiv

Automatic Depression Detection: An Emotional Audio-Textual Corpus and a GRU/BiLSTM-based Model

Depression is a global mental health problem, the worst case of which can lead to suicide. An automatic depression detection system provides great help in facilitating depression self-assessment and improving diagnostic accuracy. In this work, we propose a novel depression detection approach utilizing speech characteristics and linguistic contents from participants' interviews. In addition, we establish an Emotional Audio-Textual Depression Corpus (EATD-Corpus) which contains audios and extracted transcripts of responses from depressed and non-depressed volunteers. To the best of our knowledge, EATD-Corpus is the first and only public depression dataset that contains audio and text data in Chinese. Evaluated on two depression datasets, the proposed method achieves the state-of-the-art performances. The outperforming results demonstrate the effectiveness and generalization ability of the proposed method. The source code and EATD-Corpus are available at https://github.com/speechandlanguageprocessing/ICASSP2022-Depression.

preprint2022arXiv

Ferroelectric superdomain controlled graphene plasmon for tunable mid-infrared photodetector with dual-band spectral selectivity

Dual-band infrared photodetectors (DBIPs) can discriminate desired signals from complex scenes and thus are highly expected for threat-warning, remote sensing, and astronomy applications. Conventional DBIPs with high-performances are, however, typically based on semiconductor thin films, but remain the challenges of complex spatial align, expensive growth and cooling requirement. Here, we report a tunable graphene plasmonic photodetector with dual-band infrared spectral selectivity driven by ferroelectric superdomain. The periodic ferroelectric polarization array with nanoscale ring shapes provides ultrahigh electrostatic field for spatially doping of monolayer graphene to desired patterns, and is further used to excite and confine intrinsic graphene plasmons. Our devices exhibit tunable resonance photoresponse in both two bands of 3.7-16.3 um and 15.1-52.1 um. The numerical calculations show that our devices own ultrahigh responsivities of 667-1080 A W-1 at room temperature in range of 5-50 um. Our devices make possible the applications of infrared imaging system and both stationary and motion state of objects detection. These investigations provide a novel approach for advanced infrared system construction by employing simple, low-cost, uncooling multispectral detectors array.

preprint2022arXiv

Filters for ISI Suppression in Molecular Communication via Diffusion

Molecular communication via diffusion (MCvD) is considered as one of the most feasible communication paradigms for nanonetworks, especially for bio-nanonetworks which are usually in water-rich biological environments. Two effects that deteriorates the signal in MCvD are noise and inter-symbol interference (ISI). The expected channel impulse response of MCvD has a long and slow attenuating tail due to molecular diffusion which causes ISI and further limits the slow data rate of MCvD. The extent that ISI and noise are suppressed in an MCvD system determines its effectiveness, especially at a high data rate. Although ISI-suppression approaches have been investigated, most of them are addressed as non-essential parts in other topics, such as signal detection or modulation. Furthermore, most of the state-of-the-art ISI-suppression approaches are performed by subtracting the estimated ISI from the total signal. In this work, we investigate ISI-suppression from a new perspective of filters to filter ISI out without any ISI estimation. The principles for a good design of ISI-suppression filters in MCvD are investigated. Based on the principles, an ISI-suppression filter with good anti-noise capability and an associated signal detection scheme is proposed for MCvD scenarios with both ISI and noise. We compare the proposed scheme with the state-of-the-art ISI-suppression approaches. The result manifests that the proposed ISI-suppression scheme could recover signals deteriorated severely by both ISI and noise, which could not be effectively detected by the state-of-the-art ISI-suppression approaches.

preprint2022arXiv

Heisenberg-limited ground state energy estimation for early fault-tolerant quantum computers

Under suitable assumptions, the quantum phase estimation (QPE) algorithm is able to achieve Heisenberg-limited precision scaling in estimating the ground state energy. However, QPE requires a large number of ancilla qubits and large circuit depth, as well as the ability to perform inverse quantum Fourier transform, making it expensive to implement on an early fault-tolerant quantum computer. We propose an alternative method to estimate the ground state energy of a Hamiltonian with Heisenberg-limited precision scaling, which employs a simple quantum circuit with one ancilla qubit, and a classical post-processing procedure. Besides the ground state energy, our algorithm also produces an approximate cumulative distribution function of the spectral measure, which can be used to compute other spectral properties of the Hamiltonian.

preprint2022arXiv

Insight-HXMT dedicated 33-day observation of SGR J1935+2154 I. Burst Catalog

Magnetars are neutron stars with extreme magnetic field and sometimes manifest as soft gamma-ray repeaters (SGRs). SGR J1935+2154 is one of the most prolific bursters and the first confirmed source of fast radio burst (i.e. FRB 200428). Encouraged by the discovery of the first X-ray counterpart of FRB, Insight-Hard X-ray Modulation Telescope (Insight-HXMT) implemented a dedicated 33-day long ToO observation of SGR J1935+2154 since April 28, 2020. With the HE, ME, and LE telescopes, Insight-HXMT provides a thorough monitoring of burst activity evolution of SGR J1935+2154, in a very broad energy range (1-250 keV) with high temporal resolution and high sensitivity, resulting in a unique valuable data set for detailed studies of SGR J1935+2154. In this work, we conduct a comprehensive analysis of this observation including detailed burst search, identification and temporal analyses. After carefully removing false triggers, we find a total of 75 bursts from SGR J1935+2154, out of which 70 are single-pulsed. The maximum burst rate is about 56 bursts/day. Both the burst duration and the waiting time between two successive bursts follow log-normal distributions, consistent with previous studies. We also find that bursts with longer duration (some are multi-pulsed) tend to occur during the period with relatively high burst rate. There is no correlation between the waiting time and the fluence or duration of either the former or latter burst. It also seems that there is no correlation between burst duration and hardness ratio, in contrast to some previous reports. In addition, we do not find any X-ray burst associated with any reported radio bursts except for FRB 200428.

preprint2022arXiv

Insight-HXMT dedicated 33-day observation of SGR J1935+2154 II. Burst Spectral Catalog

Since April 28, 2020, Insight-HXMT has implemented a dedicated observation on the magnetar SGR J1935+2154. Thanks to the wide energy band (1-250 keV) and high sensitivity of Insight-HXMT, we obtained 75 bursts from SGR J1935+2154 during a month-long activity episode after the emission of FRB 200428. Here, we report the detailed time-integrated spectral analysis of these bursts and the statistical distribution of the spectral parameters. We find that for 15%(11/75) of SGR J1935+2154 bursts, the CPL model is preferred, and most of them occurred in the latter part of this active epoch. In the cumulative fluence distribution, we find that the fluence of bursts in our sample is about an order of magnitude weaker than that of Fermi/GBM, but follows the same power law distribution. Finally, we find a burst with similar peak energy to the time-integrated spectrum of the X-ray burst associated with FRB 200428 (FRB 200428-Associated Burst), but the low energy index is harder.

preprint2022arXiv

KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set

KSSOLV (Kohn-Sham Solver) is a MATLAB toolbox for performing Kohn-Sham density functional theory (DFT) calculations with a plane-wave basis set. KSSOLV 2.0 preserves the design features of the original KSSOLV software to allow users and developers to easily set up a problem and perform ground-state calculations as well as to prototype and test new algorithms. Furthermore, it includes new functionalities such as new iterative diagonalization algorithms, k-point sampling for electron band structures, geometry optimization and advanced algorithms for performing DFT calculations with local, semi-local, and hybrid exchange-correlation functionals. It can be used to study the electronic structures of both molecules and solids. We describe these new capabilities in this work through a few use cases. We also demonstrate the numerical accuracy and computational efficiency of KSSOLV on a variety of examples.

preprint2022arXiv

Lecture Notes on Quantum Algorithms for Scientific Computation

This is a set of lecture notes used in a graduate topic class in applied mathematics called ``Quantum Algorithms for Scientific Computation'' at the Department of Mathematics, UC Berkeley during the fall semester of 2021. These lecture notes focus only on quantum algorithms closely related to scientific computation, and in particular, matrix computation. The main purpose of the lecture notes is to introduce quantum phase estimation (QPE) and ``post-QPE'' methods such as block encoding, quantum signal processing, and quantum singular value transformation, and to demonstrate their applications in solving eigenvalue problems, linear systems of equations, and differential equations. The intended audience is the broad computational science and engineering (CSE) community interested in using fault-tolerant quantum computers to solve challenging scientific computing problems.

preprint2022arXiv

On the pure state $v$-representability of density matrix embedding theory

Density matrix embedding theory (DMET) formally requires the matching of density matrix blocks obtained from high-level and low-level theories, but this is sometimes not achievable in practical calculations. In such a case, the global band gap of the low-level theory vanishes, and this can require additional numerical considerations. We find that both the violation of the exact matching condition and the vanishing low-level gap are related to the assumption that the high-level density matrix blocks are non-interacting pure-state $v$-representable (NI-PS-V), which assumes that the low-level density matrix is constructed following the Aufbau principle. In order to relax the NI-PS-V condition, we develop an augmented Lagrangian method to match the density matrix blocks without referring to the Aufbau principle. Numerical results for 2D Hubbard and hydrogen model systems indicate that in some challenging scenarios, the relaxation of the Aufbau principle directly leads to exact matching of the density matrix blocks, which also yields improved accuracy.

preprint2022arXiv

Quantum linear system solver based on time-optimal adiabatic quantum computing and quantum approximate optimization algorithm

We demonstrate that with an optimally tuned scheduling function, adiabatic quantum computing (AQC) can readily solve a quantum linear system problem (QLSP) with $\mathcal{O}(κ~\text{poly}(\log(κ/ε)))$ runtime, where $κ$ is the condition number, and $ε$ is the target accuracy. This is near optimal with respect to both $κ$ and $ε$. Our method is applicable to general non-Hermitian matrices, and the cost as well as the number of qubits can be reduced when restricted to Hermitian matrices, and further to Hermitian positive definite matrices. The success of the time-optimal AQC implies that the quantum approximate optimization algorithm (QAOA) with an optimal control protocol can also achieve the same complexity in terms of the runtime. Numerical results indicate that QAOA can yield the lowest runtime compared to the time-optimal AQC, vanilla AQC, and the recently proposed randomization method.

preprint2022arXiv

Quasi-periodic oscillations of the X-ray burst from the magnetar SGR J1935+2154 and associated with the fast radio burst FRB 200428

The origin(s) and mechanism(s) of fast radio bursts (FRBs), which are short radio pulses from cosmological distances, have remained a major puzzle since their discovery. We report a strong Quasi-Periodic Oscillation(QPO) of 40 Hz in the X-ray burst from the magnetar SGR J1935+2154 and associated with FRB 200428, significantly detected with the Hard X-ray Modulation Telescope (Insight-HXMT) and also hinted by the Konus-Wind data. QPOs from magnetar bursts have only been rarely detected; our 3.4 sigma (p-value is 2.9e-4) detection of the QPO reported here reveals the strongest QPO signal observed from magnetars (except in some very rare giant flares), making this X-ray burst unique among magnetar bursts. The two X-ray spikes coinciding with the two FRB pulses are also among the peaks of the QPO. Our results suggest that at least some FRBs are related to strong oscillation processes of neutron stars. We also show that we may overestimate the significance of the QPO signal and underestimate the errors of QPO parameters if QPO exists only in a fraction of the time series of a X-ray burst which we use to calculate the Leahy-normalized periodogram.

preprint2022arXiv

Time-dependent Hamiltonian Simulation of Highly Oscillatory Dynamics and Superconvergence for Schrödinger Equation

We propose a simple quantum algorithm for simulating highly oscillatory quantum dynamics, which does not require complicated quantum control logic for handling time-ordering operators. To our knowledge, this is the first quantum algorithm that is both insensitive to the rapid changes of the time-dependent Hamiltonian and exhibits commutator scaling. Our method can be used for efficient Hamiltonian simulation in the interaction picture. In particular, we demonstrate that for the simulation of the Schrödinger equation, our method exhibits superconvergence and achieves a surprising second order convergence rate, of which the proof rests on a careful application of pseudo-differential calculus. Numerical results verify the effectiveness and the superconvergence property of our method.

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

Bursts before Burst: A Comparative Study on FRB 200428-associated and FRB-absent X-ray Bursts from SGR J1935+2154

Accompanied by an X-ray burst, the fast radio burst (FRB) FRB 200428 was recently confirmed as originating from the Galactic magnetar soft gamma repeater (SGR) SGR J1935+2154. Just before and after FRB 200428 was detected, the Five-hundred-meter Aperture Spherical radio Telescope (FAST) had been monitoring SGR J1935+2154 for eight hours. From UTC 2020 April 27 23:55:00 to 2020 April 28 00:50:37, FAST detected no pulsed radio emission from SGR J1935+2154, while Fermi/Gamma-ray Burst Monitor registered 34 bursts in the X/soft $γ$-ray band, forming a unique sample of X-ray bursts in the absence of FRBs. After a comprehensive analysis on light curves, time-integrated, and time-resolved spectral properties of these FRB-absent X-ray bursts, we compare this sample with the FRB-associated X-ray burst detected by Insight-HXMT, INTEGRAL, and Konus-Wind. The FRB-associated burst distinguishes itself from other X-ray bursts by its nonthermal spectrum and a higher spectral peak energy, but otherwise is not atypical. We also compare the cumulative energy distribution of our X-ray burst sample with that of first repeating FRB source, FRB 121102, with the calibration of FRB 200428-X-ray burst association. We find a similarity between the two, offering indirect support of the magnetar origin of cosmological FRBs. The event rate density of magnetar bursts is about $\sim 150$ times higher than the FRB event rate density at the energy of FRB 200428. This again suggests that, if all FRBs originate from magnetars, only a small fraction of X-ray bursts are associated with FRBs.

preprint2021arXiv

NeurT-FDR: Controlling FDR by Incorporating Feature Hierarchy

Controlling false discovery rate (FDR) while leveraging the side information of multiple hypothesis testing is an emerging research topic in modern data science. Existing methods rely on the test-level covariates while ignoring possible hierarchy among the covariates. This strategy may not be optimal for complex large-scale problems, where hierarchical information often exists among those test-level covariates. We propose NeurT-FDR which boosts statistical power and controls FDR for multiple hypothesis testing while leveraging the hierarchy among test-level covariates. Our method parametrizes the test-level covariates as a neural network and adjusts the feature hierarchy through a regression framework, which enables flexible handling of high-dimensional features as well as efficient end-to-end optimization. We show that NeurT-FDR has strong FDR guarantees and makes substantially more discoveries in synthetic and real datasets compared to competitive baselines.

preprint2020arXiv

Burst properties of the most recurring transient magnetar SGR J1935+2154

We present timing and time-integrated spectral analysis of 127 bursts from SGR J1935+2154. These bursts were observed with the Gamma-ray Burst Monitor on the Fermi Gamma-ray Space Telescope and the Burst Alert Telescope on the Neil Gehrels Swift Observatory during the source's four active episodes from 2014 to 2016. This activation frequency makes SGR J1935+2154 the most burst prolific transient magnetar. We find the average duration of all the detected bursts to be much shorter than the typical, anticipated value. We fit the burst time-integrated spectra with two black-body functions, a Comptonized model and three other simpler models. Bursts from SGR J1935+2154 exhibit similar spectral properties to other magnetars, with the exception of the power law index from the Comptonized model, which correlates with burst fluence. We find that the durations and both black-body temperatures of the bursts have significantly evolved across the four active episodes. We also find that the burst time history exhibits two trends, which are strongly correlated with the decay of the persistent emission in each outburst.

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

Efficient hybridization fitting for dynamical mean-field theory via semi-definite relaxation

We introduce a nested optimization procedure using semi-definite relaxation for the fitting step in Hamiltonian-based cluster dynamical mean-field theory (DMFT) methodologies. We show that the proposed method is more efficient and flexible than state-of-the-art fitting schemes, which allows us to treat as large a number of bath sites as the impurity solver at hand allows. We characterize its robustness to initial conditions and symmetry constraints, thus providing conclusive evidence that in the presence of a large bath, our semi-definite relaxation approach can find the correct set of bath parameters without needing to include \emph{a priori} knowledge of the properties that are to be described. We believe this method will be of great use for Hamiltonian-based calculations, simplifying and improving one of the key steps in cluster dynamical mean-field theory calculations.

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

Enhancing robustness and efficiency of density matrix embedding theory via semidefinite programming and local correlation potential fitting

Density matrix embedding theory (DMET) is a powerful quantum embedding method for solving strongly correlated quantum systems. Theoretically, the performance of a quantum embedding method should be limited by the computational cost of the impurity solver. However, the practical performance of DMET is often hindered by the numerical stability and the computational time of the correlation potential fitting procedure, which is defined on a single-particle level. Of particular difficulty are cases in which the effective single-particle system is gapless or nearly gapless. To alleviate these issues, we develop a semidefinite programming (SDP) based approach that can significantly enhance the robustness of the correlation potential fitting procedure compared to the traditional least squares fitting approach. We also develop a local correlation potential fitting approach, which allows one to identify the correlation potential from each fragment independently in each self-consistent field iteration, avoiding any optimization at the global level. We prove that the self-consistent solutions of DMET using this local correlation potential fitting procedure are equivalent to those of the original DMET with global fitting. We find that our combined approach, called L-DMET, in which we solve local fitting problems via semidefinite programming, can significantly improve both the robustness and the efficiency of DMET calculations. We demonstrate the performance of L-DMET on the 2D Hubbard model and the hydrogen chain. We also demonstrate with theoretical and numerical evidence that the use of a large fragment size can be a fundamental source of numerical instability in the DMET procedure.

preprint2020arXiv

Learning the mapping $\mathbf{x}\mapsto \sum_{i=1}^d x_i^2$: the cost of finding the needle in a haystack

The task of using machine learning to approximate the mapping $\mathbf{x}\mapsto\sum_{i=1}^d x_i^2$ with $x_i\in[-1,1]$ seems to be a trivial one. Given the knowledge of the separable structure of the function, one can design a sparse network to represent the function very accurately, or even exactly. When such structural information is not available, and we may only use a dense neural network, the optimization procedure to find the sparse network embedded in the dense network is similar to finding the needle in a haystack, using a given number of samples of the function. We demonstrate that the cost (measured by sample complexity) of finding the needle is directly related to the Barron norm of the function. While only a small number of samples is needed to train a sparse network, the dense network trained with the same number of samples exhibits large test loss and a large generalization gap. In order to control the size of the generalization gap, we find that the use of explicit regularization becomes increasingly more important as $d$ increases. The numerically observed sample complexity with explicit regularization scales as $\mathcal{O}(d^{2.5})$, which is in fact better than the theoretically predicted sample complexity that scales as $\mathcal{O}(d^{4})$. Without explicit regularization (also called implicit regularization), the numerically observed sample complexity is significantly higher and is close to $\mathcal{O}(d^{4.5})$.

preprint2020arXiv

Noise-Robust End-to-End Quantum Control using Deep Autoregressive Policy Networks

Variational quantum eigensolvers have recently received increased attention, as they enable the use of quantum computing devices to find solutions to complex problems, such as the ground energy and ground state of strongly-correlated quantum many-body systems. In many applications, it is the optimization of both continuous and discrete parameters that poses a formidable challenge. Using reinforcement learning (RL), we present a hybrid policy gradient algorithm capable of simultaneously optimizing continuous and discrete degrees of freedom in an uncertainty-resilient way. The hybrid policy is modeled by a deep autoregressive neural network to capture causality. We employ the algorithm to prepare the ground state of the nonintegrable quantum Ising model in a unitary process, parametrized by a generalized quantum approximate optimization ansatz: the RL agent solves the discrete combinatorial problem of constructing the optimal sequences of unitaries out of a predefined set and, at the same time, it optimizes the continuous durations for which these unitaries are applied. We demonstrate the noise-robust features of the agent by considering three sources of uncertainty: classical and quantum measurement noise, and errors in the control unitary durations. Our work exhibits the beneficial synergy between reinforcement learning and quantum control.

preprint2020arXiv

Persistent Emission Properties of SGR J1935+2154 During Its 2020 Active Episode

We present detailed spectral and temporal characteristics of the persistent X-ray emission of SGR J1935+2154 based on our XMM-Newton and Chandra observations taken in the aftermath of its April 2020 burst storm, during which hundreds of energetic X-ray bursts were emitted, including one associated with an extraordinary fast radio burst. We clearly detect the pulsed X-ray emission in the XMM-Newton data. An average spin-down rate of 1.6$\times$10$^{-11}$ s s$^{-1}$ is obtained using our spin period measurement combined with three earlier values reported from the same active episode. Our investigations of the XMM-Newton and Chandra spectra with a variety of phenomenological and physically-motivated models, concluded that the magnetic field topology of SGR J1935+2154 is most likely highly non-dipolar. The spectral models indicate that surface field strengths in somewhat localized regions substantially exceed the polar value of 4.4$\times$10$^{14}$ G inferred from a spin-down torque associated with a rotating magnetic dipole.

preprint2020arXiv

Physical Properties of H II Regions in M51 from Spectroscopic Observations

M51 and NGC 5195 is an interacting system that can be explored in great details with ground-based telescopes. The H II regions in M51 were observed using the 2.16 m telescope of the National Astronomical Observatories of the Chinese Academy of Sciences and the 6.5 m Multiple Mirror Telescope with spatial resolution of less than $\sim100$ pc. We obtain a total of 113 spectra across the galaxy and combine the literature data of Croxall et al. to derive a series of physical properties, including the gas-phase extinction, stellar population age, star formation rate (SFR) surface density, and oxygen abundance. The spatial distributions and radial profiles of these properties are investigated in order to study the characteristics of M51 and the clues to the formation and evolution of this galaxy. M51 presents a mild radial extinction gradient. The lower gas-phase extinction in the north spiral arms compared to the south arms are possibly caused by the past encounters with the companion galaxy of NGC 5195. A number of H II regions have the stellar age between 50 and 500 Myr, consistent with the recent interaction history by simulations in the literatures. The SFR surface density presents a mild radial gradient, which is ubiquitous in spiral galaxies. There is a negative metallicity gradient of $-0.08$ dex $R_{e}^{-1}$ in the disk region, which is also commonly found in many spiral galaxies. It is supported by the "inside-out" scenario of galaxy formation. We find a positive abundance gradient of 0.26 dex $R_{e}^{-1}$ in the inner region. There are possible reasons causing the positive gradient, including the freezing of the chemical enrichment due to the star-forming quenching in the bulge and the gas infall and dilution due to the pseudobulge growth and/or galactic interaction.

preprint2020arXiv

Policy Gradient based Quantum Approximate Optimization Algorithm

The quantum approximate optimization algorithm (QAOA), as a hybrid quantum/classical algorithm, has received much interest recently. QAOA can also be viewed as a variational ansatz for quantum control. However, its direct application to emergent quantum technology encounters additional physical constraints: (i) the states of the quantum system are not observable; (ii) obtaining the derivatives of the objective function can be computationally expensive or even inaccessible in experiments, and (iii) the values of the objective function may be sensitive to various sources of uncertainty, as is the case for noisy intermediate-scale quantum (NISQ) devices. Taking such constraints into account, we show that policy-gradient-based reinforcement learning (RL) algorithms are well suited for optimizing the variational parameters of QAOA in a noise-robust fashion, opening up the way for developing RL techniques for continuous quantum control. This is advantageous to help mitigate and monitor the potentially unknown sources of errors in modern quantum simulators. We analyze the performance of the algorithm for quantum state transfer problems in single- and multi-qubit systems, subject to various sources of noise such as error terms in the Hamiltonian, or quantum uncertainty in the measurement process. We show that, in noisy setups, it is capable of outperforming state-of-the-art existing optimization algorithms.

preprint2020arXiv

Pushing the limit of molecular dynamics with ab initio accuracy to 100 million atoms with machine learning

For 35 years, {\it ab initio} molecular dynamics (AIMD) has been the method of choice for modeling complex atomistic phenomena from first principles. However, most AIMD applications are limited by computational cost to systems with thousands of atoms at most. We report that a machine learning-based simulation protocol (Deep Potential Molecular Dynamics), while retaining {\it ab initio} accuracy, can simulate more than 1 nanosecond-long trajectory of over 100 million atoms per day, using a highly optimized code (GPU DeePMD-kit) on the Summit supercomputer. Our code can efficiently scale up to the entire Summit supercomputer, attaining $91$ PFLOPS in double precision ($45.5\%$ of the peak) and {$162$/$275$ PFLOPS in mixed-single/half precision}. The great accomplishment of this work is that it opens the door to simulating unprecedented size and time scales with {\it ab initio} accuracy. It also poses new challenges to the next-generation supercomputer for a better integration of machine learning and physical modeling.

preprint2020arXiv

Quantum Dynamics with the Parallel Transport Gauge

The dynamics of a closed quantum system is often studied with the direct evolution of the Schrodinger equation. In this paper, we propose that the gauge choice (i.e. degrees of freedom irrelevant to physical observables) of the Schrodinger equation can be generally non-optimal for numerical simulation. This can limit, and in some cases severely limit the time step size. We find that the optimal gauge choice is given by a parallel transport formulation. This parallel transport dynamics can be simply interpreted as the dynamics driven by the residual vectors, analogous to those defined in eigenvalue problems in the time-independent setup. The parallel transport dynamics can be derived from a Hamiltonian structure, thus suitable to be solved using a symplectic and implicit time discretization scheme, such as the implicit midpoint rule, which allows the usage of a large time step and ensures the long time numerical stability. We analyze the parallel transport dynamics in the context of the singularly perturbed linear Schrodinger equation, and demonstrate its superior performance in the near adiabatic regime. We demonstrate the effectiveness of our method using numerical results for linear and nonlinear Schrodinger equations, as well as the time-dependent density functional theory (TDDFT) calculations for electrons in a benzene molecule driven by an ultrashort laser pulse.

preprint2020arXiv

Quenching as a Contest between Galaxy Halos and their Central Black Holes

Existing models of galaxy formation have not yet explained striking correlations between structure and star-formation activity in galaxies, notably the sloped and moving boundaries that divide star-forming from quenched galaxies in key structural diagrams. This paper uses these and other relations to ``reverse-engineer'' the quenching process for central galaxies. The basic idea is that star-forming galaxies with larger radii (at a given stellar mass) have lower black-hole masses due to lower central densities. Galaxies cross into the green valley when the cumulative effective energy radiated by their black hole equals $\sim4\times$ their halo-gas binding energy. Since larger-radii galaxies have smaller black holes, one finds they must evolve to higher stellar masses in order to meet this halo-energy criterion, which explains the sloping boundaries. A possible cause of radii differences among star-forming galaxies is halo concentration. The evolutionary tracks of star-forming galaxies are nearly parallel to the green-valley boundaries, and it is mainly the sideways motions of these boundaries with cosmic time that cause galaxies to quench. BH-scaling laws for star-forming, quenched, and green-valley galaxies are different, and most BH mass growth takes place in the green valley. Implications include: the radii of star-forming galaxies are an important second parameter in shaping their black holes; black holes are connected to their halos but in different ways for star-forming, quenched, and green-valley galaxies; and the same BH-halo quenching mechanism has been in place since $z \sim 3$. We conclude with a discussion of black hole-galaxy co-evolution, the origin and interpretation of BH scaling laws.

preprint2020arXiv

Semidefinite relaxation of multi-marginal optimal transport for strictly correlated electrons in second quantization

We consider the strictly correlated electron (SCE) limit of the fermionic quantum many-body problem in the second-quantized formalism. This limit gives rise to a multi-marginal optimal transport (MMOT) problem. Here the marginal state space for our MMOT problem is the binary set $\{0,1\}$, and the number of marginals is the number $L$ of sites in the model. The costs of storing and computing the exact solution of the MMOT problem both scale exponentially with respect to $L$. We propose an efficient convex relaxation which can be solved by semidefinite programming (SDP). In particular, the semidefinite constraint is only of size $2L\times 2L$. Moreover, the SDP-based method yields an approximation of the dual potential needed to the perform self-consistent field iteration in the so-called Kohn-Sham SCE framework, which, once converged, yields a lower bound for the total energy of the system. We demonstrate the effectiveness of our methods on spinless and spinful Hubbard-type models. Numerical results indicate that our relaxation methods yield tight lower bounds for the optimal cost, in the sense that the error due to the semidefinite relaxation is much smaller than the intrinsic modeling error of the Kohn-Sham SCE method. We also describe how our relaxation methods generalize to arbitrary MMOT problems with pairwise cost functions.

preprint2020arXiv

SIESTA: recent developments and applications

A review of the present status, recent enhancements, and applicability of the SIESTA program is presented. Since its debut in the mid-nineties, SIESTA's flexibility, efficiency and free distribution has given advanced materials simulation capabilities to many groups worldwide. The core methodological scheme of SIESTA combines finite-support pseudo-atomic orbitals as basis sets, norm-conserving pseudopotentials, and a real-space grid for the representation of charge density and potentials and the computation of their associated matrix elements. Here we describe the more recent implementations on top of that core scheme, which include: full spin-orbit interaction, non-repeated and multiple-contact ballistic electron transport, DFT+U and hybrid functionals, time-dependent DFT, novel reduced-scaling solvers, density-functional perturbation theory, efficient Van der Waals non-local density functionals, and enhanced molecular-dynamics options. In addition, a substantial effort has been made in enhancing interoperability and interfacing with other codes and utilities, such as Wannier90 and the second-principles modelling it can be used for, an AiiDA plugin for workflow automatization, interface to Lua for steering SIESTA runs, and various postprocessing utilities. SIESTA has also been engaged in the Electronic Structure Library effort from its inception, which has allowed the sharing of various low level libraries, as well as data standards and support for them, in particular the PSML definition and library for transferable pseudopotentials, and the interface to the ELSI library of solvers. Code sharing is made easier by the new open-source licensing model of the program. This review also presents examples of application of the capabilities of the code, as well as a view of on-going and future developments.

preprint2020arXiv

Sparsity pattern of the self-energy for classical and quantum impurity problems

We prove that for various impurity models, in both classical and quantum settings, the self-energy matrix is a sparse matrix with a sparsity pattern determined by the impurity sites. In the quantum setting, such a sparsity pattern has been known since Feynman. Indeed, it underlies several numerical methods for solving impurity problems, as well as many approaches to more general quantum many-body problems, such as the dynamical mean field theory. The sparsity pattern is easily motivated by a formal perturbative expansion using Feynman diagrams. However, to the extent of our knowledge, a rigorous proof has not appeared in the literature. In the classical setting, analogous considerations lead to a perhaps less-known result, i.e., that the precision matrix of a Gibbs measure of a certain kind differs only by a sparse matrix from the precision matrix of a corresponding Gaussian measure. Our argument for this result mainly involves elementary algebraic manipulations and is in particular non-perturbative. Nonetheless, the proof can be robustly adapted to various settings of interest in physics, including quantum systems (both fermionic and bosonic) at zero and finite temperature, non-equilibrium systems, and superconducting systems.

preprint2020arXiv

Spatially-resolved Stellar Population Properties of the M 51-NGC 5195 System from Multi-wavelength Photometric Data

Using multi-band photometric images of M 51 and its companion NGC 5195 from ultraviolet to optical and infrared, we investigate spatially resolved stellar population properties of this interacting system with stellar population synthesis models. The observed IRX is used to constrain dust extinction. Stellar mass is also inferred from the model fitting. By fitting observed spectral energy distributions (SEDs) with synthetical ones, we derive two-dimensional distributions of stellar age, metallicity, dust extinction, and stellar mass. In M 51, two grand-designed spiral arms extending from the bulge show young age, rich metallicity, and abundant dust. The inter-arm regions are filled with older, metal-poorer, and less dusty stellar populations. Except for the spiral arm extending from M 51 into NGC 5195, the stellar population properties of NGC 5195 are quite featureless. NGC 5195 is much older than M 51, and its core is very dusty with $A_V$ up to 1.67 mag and dense in stellar mass surface density. The close encounters might drive the dust in the spiral arm of M51 into the center of NGC 5195.

preprint2020arXiv

Split representation of adaptively compressed polarizability operator

The polarizability operator plays a central role in density functional perturbation theory and other perturbative treatment of first principle electronic structure theories. The cost of computing the polarizability operator generally scales as $\mathcal{O}(N_{e}^4)$ where $N_e$ is the number of electrons in the system. The recently developed adaptively compressed polarizability operator (ACP) formulation [L. Lin, Z. Xu and L. Ying, Multiscale Model. Simul. 2017] reduces such complexity to $\mathcal{O}(N_{e}^3)$ in the context of phonon calculations with a large basis set for the first time, and demonstrates its effectiveness for model problems. In this paper, we improve the performance of the ACP formulation by splitting the polarizability into a near singular component that is statically compressed, and a smooth component that is adaptively compressed. The new split representation maintains the $\mathcal{O}(N_e^3)$ complexity, and accelerates nearly all components of the ACP formulation, including Chebyshev interpolation of energy levels, iterative solution of Sternheimer equations, and convergence of the Dyson equations. For simulation of real materials, we discuss how to incorporate nonlocal pseudopotentials and finite temperature effects. We demonstrate the effectiveness of our method using one-dimensional model problem in insulating and metallic regimes, as well as its accuracy for real molecules and solids.

preprint2020arXiv

Stochastic Constrained Extended System Dynamics for Solving Charge Equilibration Models

We present a new stochastic extended Lagrangian solution to charge equilibration that eliminates self-consistent field (SCF) calculations, eliminating the computational bottleneck in solving the many-body solution with standard SCF solvers. By formulating both charges and chemical potential as latent variables, and introducing a holonomic constraint that satisfies charge conservation, the SC-XLMD method accurately reproduces structural, thermodynamic, and dynamics properties using ReaxFF, and shows excellent weak- and strong-scaling performance in the LAMMPS molecular simulation package.

preprint2020arXiv

Structural and Stellar Population Properties vs. Bulge Types in Sloan Digital Sky Survey Central Galaxies

This paper studies pseudo-bulges (P-bulges) and classical bulges (C-bulges) in Sloan Digital Sky Survey central galaxies using the new bulge indicator $ΔΣ_1$, which measures relative central stellar-mass surface density within 1 kpc. We compare $ΔΣ_1$ to the established bulge-type indicator $Δ\langleμ_e\rangle$ from Gadotti (2009) and show that classifying by $ΔΣ_1$ agrees well with $Δ\langleμ_e\rangle$. $ΔΣ_1$ requires no bulge-disk decomposition and can be measured on SDSS images out to $z = 0.07$. Bulge types using it are mapped onto twenty different structural and stellar-population properties for 12,000 SDSS central galaxies with masses 10.0 < log $M_*$/$M_{\odot}$ < 10.4. New trends emerge from this large sample. Structural parameters show fairly linear log-log relations vs. $ΔΣ_1$ and $Δ\langleμ_e\rangle$ with only moderate scatter, while stellar-population parameters show a highly non-linear &#34;elbow&#34; in which specific star-formation rate remains roughly flat with increasing central density and then falls rapidly at the elbow, where galaxies begin to quench. P-bulges occupy the low-density end of the horizontal arm of the elbow and are universally star-forming, while C-bulges occupy the elbow and the vertical branch and exhibit a wide range of star-formation rates at fixed density. The non-linear relation between central density and star-formation rate has been seen before, but this mapping onto bulge class is new. The wide range of star-formation rates in C-bulges helps to explain why bulge classifications using different parameters have sometimes disagreed in the past. The elbow-shaped relation between density and stellar indices suggests that central structure and stellar-populations evolve at different rates as galaxies begin to quench.

preprint2020arXiv

The SFR-radius connection: data and implications for wind strength and halo concentration

This paper is one in a series that explores the importance of radius as a second parameter in galaxy evolution. The topic investigated here is the relationship between star formation rate (SFR) and galaxy radius ($R_{\rm e}$) for main-sequence star-forming galaxies. The key observational result is that, over a wide range of stellar mass and redshift in both CANDELS and SDSS, there is little trend between SFR and $R_{\rm e}$ at fixed stellar mass. The Kennicutt-Schmidt law, or any similar density-related star formation law, then implies that smaller galaxies must have lower gas fractions than larger galaxies (at fixed $M_{\ast}$), and this is supported by observations of local star-forming galaxies. We investigate the implication by adopting the equilibrium &#34;bathtub&#34; model: the ISM gas mass is assumed to be constant over time and the net star formation rate is the difference between the accretion rate of gas onto the galaxy from the halo and the outflow rate due to winds. To match the observed null correlation between SFR and radius, the bathtub model requires that smaller galaxies at fixed mass have weaker galactic winds. Our hypothesis is that galaxies are a 2-dimensional family whose properties are set mainly by halo mass and concentration. Galaxy radius and accretion rate plausibly both depend on halo concentration, which predicts how wind strength should vary with $R_{\rm e}$ and SFR.

preprint2020arXiv

Variational embedding for quantum many-body problems

Quantum embedding theories are powerful tools for approximately solving large-scale strongly correlated quantum many-body problems. The main idea of quantum embedding is to glue together a highly accurate quantum theory at the local scale and a less accurate quantum theory at the global scale. We introduce the first quantum embedding theory that is also variational, in that it is guaranteed to provide a one-sided bound for the exact ground-state energy. Our method, which we call the variational embedding method, provides a lower bound for this quantity. The method relaxes the representability conditions for quantum marginals to a set of linear and semidefinite constraints that operate at both local and global scales, resulting in a semidefinite program (SDP) to be solved numerically. The accuracy of the method can be systematically improved. The method is versatile and can be applied, in particular, to quantum many-body problems for both quantum spin systems and fermionic systems, such as those arising from electronic structure calculations. We describe how the proper notion of quantum marginal, sufficiently general to accommodate both of these settings, should be phrased in terms of certain algebras of operators. We also investigate the duality theory for our SDPs, which offers valuable perspective on our method as an embedding theory. As a byproduct of this investigation, we describe a formulation for efficiently implementing the variational embedding method via a partial dualization procedure and the solution of quantum analogs of the Kantorovich problem from optimal transport theory.

preprint2019arXiv

Estimating the molecular gas mass of low-redshift galaxies from a combination of mid-infrared luminosity and optical properties

We present CO(J=1-0) and/or CO(J=2-1) spectroscopy for 31 galaxies selected from the ongoing MaNGA survey, obtained with multiple telescopes. This sample is combined with CO observations from the literature to study the correlation of the CO luminosities ($L_{\rm CO(1-0)}$) with the mid-infrared luminosities at 12 ($L_{12 μm}$) and 22 $μ$m ($L_{\rm 22 μm}$), as well as the dependence of the residuals on a variety of galaxy properties. The correlation with $L_{\rm 12 μm}$ is tighter and more linear, but galaxies with relatively low stellar masses and blue colors fall significantly below the mean $L_{\rm CO(1-0)}-L_{\rm 12μm}$ relation. We propose a new estimator of the CO(1-0) luminosity (and thus the total molecular gas mass) that is a linear combination of three parameters: $L_{\rm 12 μm}$, $M_\ast$ and $g-r$. We show that, with a scatter of only 0.18 dex in log $(L_{\rm CO(1-0)})$, this estimator provides unbiased estimates for galaxies of different properties and types. An immediate application of this estimator to a compiled sample of galaxies with only CO(J=2-1) observations yields a distribution of the CO(J=2-1) to CO(J=1-0) luminosity ratios ($R21$) that agrees well with the distribution of real observations, in terms of both the median and the shape. Application of our estimator to the current MaNGA sample reveals a gas-poor population of galaxies that are predominantly early-type and show no correlation between molecular gas-to-stellar mass ratio and star formation rate, in contrast to gas-rich galaxies. We also provide alternative estimators with similar scatters, based on $r$ and/or $z$ band luminosities instead of $M_\ast$. These estimators serve as cheap and convenient $M_{\rm mol}$ proxies to be potentially applied to large samples of galaxies, thus allowing statistical studies of gas-related processes of galaxies.

preprint2019arXiv

Influence of point defects on the electronic and topological properties of monolayer WTe$_2$

In some topological insulators, such as graphene and WTe$_2$, band inversion originates from chemical bonding and space group symmetry, in contrast to materials such as Bi$_2$Se$_3$, where the band inversion derives from relativistic effects in the atoms. In the former, band inversion is susceptible to changes of the chemical environment, e.g. by defects, while the latter are less affected by defects due to the larger energy scale associated with atomic relativistic effects. Motivated by recent experiments, we study the effect of Te-vacancies and Te-adatoms on the electronic properties of WTe$_2$. We find that the Te-vacancies have a formation energy of $2.21$ eV, while the formation energy of the Te-adatoms is much lower with $0.72$ eV. The vacancies strongly influence the band structure and we present evidence that band inversion is already reversed at the nominal composition of WTe$_{1.97}$. In contrast, we show that the adatoms do not change the electronic structure in the vicinity of the Fermi level and thus the topological properties. Our findings indicate that Te-adatoms should be present in thin films that are grown in a Te-rich environment, and we suggest that they have been observed in scanning tunneling microscopy experiments.

preprint2019arXiv

Systematically Improvable Tensor Hypercontraction: Interpolative Separable Density-Fitting for Molecules Applied to Exact Exchange, Second- and Third-Order Møller-Plesset Perturbation Theory

We present a systematically improvable tensor hypercontraction (THC) factorization based on interpolative separable density fitting (ISDF). We illustrate algorithmic details to achieve this within the framework of Becke&#39;s atom-centered quadrature grid. A single ISDF parameter $c_\text{ISDF}$ controls the tradeoff between accuracy and cost. In particular, $c_\text{ISDF}$ sets the number of interpolation points used in THC, $N_\text{IP} = c_\text{ISDF}\times N_\text{X}$ with $N_\text{X}$ being the number of auxiliary basis functions. In conjunction with the resolution-of-the-identity (RI) technique, we develop and investigate the THC-RI algorithms for cubic-scaling exact exchange for Hartree-Fock and range-separated hybrids (e.g., $ω$B97X-V) and quartic-scaling second- and third-order Møller-Plesset theory (MP2 and MP3). These algorithms were evaluated over the W4-11 thermochemistry (atomization energy) set and A24 non-covalent interaction benchmark set with standard Dunning basis sets (cc-pVDZ, cc-pVTZ, aug-cc-pVDZ, and aug-cc-pVTZ). We demonstrate the convergence of THC-RI algorithms to numerically exact RI results using ISDF points. Based on these, we make recommendations on $c_\text{ISDF}$ for each basis set and method. We also demonstrate the utility of THC-RI exact exchange and MP2 for larger systems such as water clusters and $\text{C}_{20}$. We stress that more challenges await in obtaining accurate and numerically stable THC factorization for wavefunction amplitudes as well as the space spanned by virtual orbitals in large basis sets and implementing sparsity-aware THC-RI algorithms.

preprint2017arXiv

A Stochastic Generalized Ginzburg-Landau Equation Driven by Jump Noise

This paper is concerned with the stochastic generalized Ginzburg-Landau equation driven by a multiplicative noise of jump type. By a prior estimate, weak convergence and monotonicity technique, we prove the existence and uniqueness of the solution of an initial-boundary value problem with homogeneous Dirichlet boundary condition. However, for the generalized Ginzburg-Landau equation, such a locally monotonic condition of the nonlinear term can not be satisfied in a straight way. For this, we utilize the characteristic structure of nonlinear term and refined analysis to overcome this gap.

preprint2017arXiv

Variational structure of Luttinger-Ward formalism and bold diagrammatic expansion for Euclidean lattice field theory

The Luttinger-Ward functional was proposed more than five decades ago to provide a link between static and dynamic quantities in a quantum many-body system. Despite its widespread usage, the derivation of the Luttinger-Ward functional remains valid only in the formal sense, and even the very existence of this functional has been challenged by recent numerical evidence. In a simpler and yet highly relevant regime, namely the Euclidean lattice field theory, we rigorously prove that the Luttinger-Ward functional is a well-defined universal functional over all physical Green&#39;s functions. Using the Luttinger-Ward functional, the free energy can be variationally minimized with respect to Green&#39;s functions in its domain. We then derive the widely used bold diagrammatic expansion rigorously, without relying on formal arguments such as partial resummation of bare diagrams to infinite order.

preprint2016arXiv

Adaptively Compressed Exchange Operator

The Fock exchange operator plays a central role in modern quantum chemistry. The large computational cost associated with the Fock exchange operator hinders Hartree-Fock calculations and Kohn-Sham density functional theory calculations with hybrid exchange-correlation functionals, even for systems consisting of hundreds of atoms. We develop the adaptively compressed exchange operator (ACE) formulation, which greatly reduces the computational cost associated with the Fock exchange operator without loss of accuracy. The ACE formulation does not depend on the size of the band gap, and thus can be applied to insulating, semiconducting as well as metallic systems. In an iterative framework for solving Hartree-Fock-like systems, the ACE formulation only requires moderate modification of the code, and can be potentially beneficial for all electronic structure software packages involving exchange calculations. Numerical results indicate that the ACE formulation can become advantageous even for small systems with tens of atoms. In particular, the cost of each self-consistent field iteration for the electron density in the ACE formulation is only marginally larger than that of the generalized gradient approximation (GGA) calculation, and thus offers orders of magnitude speedup for Hartree-Fock-like calculations.