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Ruiqi Zhang

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Published work

22 published item(s)

preprint2026arXiv

A Unified Frequency Principle for Quantum and Classical Machine Learning

Quantum neural networks constitute a key class of near-term quantum learning models, yet their training dynamics remain not fully understood. Here, we present a unified theoretical framework for the frequency principle (F-principle) that characterizes the training dynamics of both classical and quantum neural networks. Within this framework, we prove that quantum neural networks exhibit a spectral bias toward learning low-frequency components of target functions, mirroring the behavior observed in classical deep networks. We further analyze the impact of noise and show that, when single-qubit noise is applied after encoding-layer rotations and modeled as a Pauli channel aligned with the rotation axis, the Fourier component labeled by $\boldsymbolω$ is suppressed by a factor $(1-2γ)^{\|\boldsymbolω\|_1}$. This leads to exponential attenuation of high-frequency terms while preserving the learnability of low-frequency structure. In the same setting, we establish that the resulting noisy circuits admit efficient classical simulation up to average-case error. Numerical experiments corroborate our theoretical predictions: Quantum neural networks primarily learn low-frequency features during early optimization and maintain robustness against dephasing and depolarizing noise acting on the encoding layer. Our results provide a frequency-domain lens that unifies classical and quantum learning dynamics, clarifies the role of noise in shaping trainability, and guides the design of noise-resilient quantum neural networks.

preprint2026arXiv

Enhancing classical simulation with noisy quantum devices

As quantum devices continue to improve in scale and precision, a central challenge is how to effectively utilize noisy hardware for meaningful computation. Most existing approaches aim to recover noiseless circuit outputs from noisy ones through error mitigation or correction. Here, we show that noisy quantum devices can be directly leveraged as computational resources to enhance the classical simulation of quantum circuits. We introduce the Noisy-device-enhanced Classical Simulation (NDE-CS) protocol, which improves stabilizer-based classical Monte Carlo simulation methods by incorporating data obtained from noisy quantum hardware. Specifically, NDE-CS uses noisy executions of a target circuit together with noisy Clifford circuits to learn how the target circuit can be expressed in terms of Clifford circuits under realistic noise. The same learned relation can then be reused in the noiseless Clifford limit, enabling accurate estimation of ideal expectation values with substantially reduced sampling cost. Numerical simulations on Trotterized Ising circuits demonstrate that NDE-CS achieves orders-of-magnitude reductions in sampling cost compared to the underlying purely classical Monte Carlo approaches from which it is derived, while maintaining the same accuracy. We also compare NDE-CS with Sparse Pauli Dynamics (SPD), a powerful classical framework capable of simulating quantum circuits at previously inaccessible scales, and provide an example where the cost of SPD scales exponentially with system size, while NDE-CS scales much more favorably. These results establish NDE-CS as a scalable hybrid simulation approach for quantum circuits, where noise can be harnessed as a computational asset.

preprint2026arXiv

Focused Forcing: Content-Aware Per-Frame KV Selection for Efficient Autoregressive Video Diffusion

Recent advances in autoregressive video diffusion have enabled sequential and streaming video generation. However, long-horizon generation requires increasingly large KV caches, making efficient compression without sacrificing quality challenging. Existing methods mostly select historical frames based on attention scores, but their context decisions remain coarse. When multiple frames are generated in the same chunk, these methods often apply a shared history selection to the whole chunk, score historical frames solely by attention, and assign head-wise budgets either uniformly or by attention-pattern heuristics rather than explicit head-importance estimation. We show that frames within the same generated chunk can depend on distinct historical frames, that the same historical frame can receive different attention scores as its relative temporal distance to the current frames changes, and that masking different heads induces unequal generation degradation. Motivated by these findings, we propose \textbf{Focused Forcing}, a training-free KV selection method that focuses cached history along both generated-frame and head dimensions. For each generated frame, Focused Forcing preserves the most relevant and distinctive historical frames by combining attention scores with diversity scores of historical frames, while assigning larger budgets to heads with higher estimated importance. Across multiple autoregressive generation paradigms, Focused Forcing achieves up to $\textbf{1.48}\times$ end-to-end acceleration without training, while \textbf{improving visual quality and text alignment}. \textit{Our code will be released on GitHub.}

preprint2025arXiv

Magnetism-Enhanced Strong Electron-Phonon Coupling in Infinite-Layer Nickelate

Intriguing analogies between the nickelates and the cuprates provide a promising avenue for unraveling the microscopic mechanisms underlying high-$T_c$ superconductivity. While electron correlation effects in the nickelates have been extensively studied, the role of electron-phonon coupling (EPC) remains highly controversial. Here, by taking pristine LaNiO$_2$ as an exemplar nickelate, we present an in-depth study of EPC for both the non-magnetic (NM) and the $C$-type antiferromagnetic ($C$-AFM) phase using advanced density functional theory methods without invoking $U$ or other free parameters. The weak EPC strength $λ$ in the NM phase is found to be greatly enhanced ($\sim$4$\times$) due to the presence of magnetism in the $C$-AFM phase. This enhancement arises from strong interactions between the flat bands associated with the Ni-3$d_{z^2}$ orbitals and the low-frequency phonon modes driven by the vibrations of Ni and La atoms. The resulting phonon softening is shown to yield a distinctive kink in the electronic structure around 15 meV, which would provide an experimentally testable signature of our predictions. Our study highlights the critical role of local magnetic moments and interply EPC in the nickelate.

preprint2024arXiv

Accurate Electron-phonon Interactions from Advanced Density Functional Theory

Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their efficacy is limited by the accuracy and efficiency of the underlying exchange-correlation functionals. These limitations become exacerbated in complex $d$- and $f$-electron materials, where beyond-DFT approaches and empirical corrections, such as the Hubbard $U$, are commonly invoked. Here, using the examples of CoO and NiO, we show how the efficient r2scan density functional correctly captures strong EPC effects in transition-metal oxides without requiring the introduction of empirical parameters. We also demonstrate the ability of r2scan to accurately model phonon-mediated superconducting properties of the main group compounds (e.g., MgB$_2$), with improved electronic bands and phonon dispersions over those of traditional density functionals. Our study provides a pathway for extending the scope of accurate first principles modeling of electron-phonon interactions to encompass complex $d$-electron materials.

preprint2022arXiv

Competing Incommensurate Spin Fluctuations and Magnetic Excitations in Infinite-Layer Nickelate Superconductors

The recently discovered infinite-layer nickelates show great promise in helping to disentangle the various cooperative mechanisms responsible for high-temperature superconductivity. However, lack of antiferromagnetic order in the pristine nickelates presents a challenge for connecting the physics of the cuprates and nickelates. Here, by using a quantum many-body Green's function-based approach to treat the electronic and magnetic structures, we unveil the presence of many two- and three-dimensional magnetic stripe instabilities that are shown to persist across the phase diagram of LaNiO$_2$. Our analysis indicates that the magnetic properties of the infinite-layer nickelates are closer to those of the doped cuprates which host inhomogeneous ground states rather than the undoped cuprates. The computed magnon spectrum in LaNiO$_2$ is found to contain an admixture of contributions from localized and itinerant carriers. The theoretically obtained magnon dispersion is in accord with the results of the corresponding RIXS experiments. Our study gives insight into the origin of inhomogeneity in the infinite-layer nickelates and their relationship with the cuprates.

preprint2022arXiv

Critical role of magnetic moments in heavy-fermion materials: revisiting mysteries of SmB$_{6}$

Heavy-fermion family exhibits fascinating and often puzzling properties due to the presence of open-shell $f$ ions and the complexity of the associated charge, orbital, and spin degrees of freedom. SmB$_6 $ is a prototypical heavy-fermion compound that is electrically insulating but yet it displays quantum oscillations, which are a telltale signature of the metallic state. Adding to the enigma is the possibility that SmB$_6$ is a topological Kondo insulator. Here, by treating the spin degree of freedom on an equal footing with other degrees of freedom using the parameter-free strongly-constrained and appropriately-normed (SCAN) density functional, we explore the ground-state electronic structure of SmB$_{6}$. A number of competing magnetic phases lying very closely in energy are found, indicating the key role of spin fluctuations in the material. The computed band structure, crystal-field splittings in the $f$-electron complex, the heavy effective electron mass at the Fermi energy, and the large specific heat are all in good agreement with the corresponding experimental results. In particular, our predicted FS explains the experimentally observed bulk quantum oscillations as well as the low electrical conductivity of SmB$_{6}$. The topological Kondo state of SmB$_6$ is shown to be robust regardless of its magnetic configuration. The excellent performance of SCAN in heavy-fermion systems is explained in terms of its ability to treat self-interaction errors and symmetry breaking within the framework of the density functional theory. Our study provides a new approach for modeling heavy-fermion materials.

preprint2022arXiv

High-throughput screening assisted discovery of a stable layered anti-ferromagnetic semiconductor: CdFeP2Se6

Recent advances in two-dimensional (2D) magnetism have heightened interest in layered magnetic materials due to their potential for spintronics. In particular, layered semiconducting antiferromagnets exhibit intriguing low-dimensional semiconducting behavior with both charge and spin as carrier controls. However, synthesis of these compounds is challenging and remains rare. Here, we conducted firstprinciples based high-throughput search to screen potentially stable mixed metal phosphorous trichalcogenides (MM'P2X6, where M and M' are transition metals and X is a chalcogenide) that have a wide range of tunable bandgaps and interesting magnetic properties. Among the potential candidates, we successfully synthesized a stable semiconducting layered magnetic material, CdFeP2Se6, that exhibits a short-range antiferromagnetic order at TN = 21 K with an indirect band gap of 2.23 eV. Our work suggests that highthroughput screening assisted synthesis be an effective method for layered magnetic materials discovery.

preprint2022arXiv

NDF: Neural Deformable Fields for Dynamic Human Modelling

We propose Neural Deformable Fields (NDF), a new representation for dynamic human digitization from a multi-view video. Recent works proposed to represent a dynamic human body with shared canonical neural radiance fields which links to the observation space with deformation fields estimations. However, the learned canonical representation is static and the current design of the deformation fields is not able to represent large movements or detailed geometry changes. In this paper, we propose to learn a neural deformable field wrapped around a fitted parametric body model to represent the dynamic human. The NDF is spatially aligned by the underlying reference surface. A neural network is then learned to map pose to the dynamics of NDF. The proposed NDF representation can synthesize the digitized performer with novel views and novel poses with a detailed and reasonable dynamic appearance. Experiments show that our method significantly outperforms recent human synthesis methods.

preprint2022arXiv

Off-Policy Fitted Q-Evaluation with Differentiable Function Approximators: Z-Estimation and Inference Theory

Off-Policy Evaluation (OPE) serves as one of the cornerstones in Reinforcement Learning (RL). Fitted Q Evaluation (FQE) with various function approximators, especially deep neural networks, has gained practical success. While statistical analysis has proved FQE to be minimax-optimal with tabular, linear and several nonparametric function families, its practical performance with more general function approximator is less theoretically understood. We focus on FQE with general differentiable function approximators, making our theory applicable to neural function approximations. We approach this problem using the Z-estimation theory and establish the following results: The FQE estimation error is asymptotically normal with explicit variance determined jointly by the tangent space of the function class at the ground truth, the reward structure, and the distribution shift due to off-policy learning; The finite-sample FQE error bound is dominated by the same variance term, and it can also be bounded by function class-dependent divergence, which measures how the off-policy distribution shift intertwines with the function approximator. In addition, we study bootstrapping FQE estimators for error distribution inference and estimating confidence intervals, accompanied by a Cramer-Rao lower bound that matches our upper bounds. The Z-estimation analysis provides a generalizable theoretical framework for studying off-policy estimation in RL and provides sharp statistical theory for FQE with differentiable function approximators.

preprint2022arXiv

Optimal Estimation of Off-Policy Policy Gradient via Double Fitted Iteration

Policy gradient (PG) estimation becomes a challenge when we are not allowed to sample with the target policy but only have access to a dataset generated by some unknown behavior policy. Conventional methods for off-policy PG estimation often suffer from either significant bias or exponentially large variance. In this paper, we propose the double Fitted PG estimation (FPG) algorithm. FPG can work with an arbitrary policy parameterization, assuming access to a Bellman-complete value function class. In the case of linear value function approximation, we provide a tight finite-sample upper bound on policy gradient estimation error, that is governed by the amount of distribution mismatch measured in feature space. We also establish the asymptotic normality of FPG estimation error with a precise covariance characterization, which is further shown to be statistically optimal with a matching Cramer-Rao lower bound. Empirically, we evaluate the performance of FPG on both policy gradient estimation and policy optimization, using either softmax tabular or ReLU policy networks. Under various metrics, our results show that FPG significantly outperforms existing off-policy PG estimation methods based on importance sampling and variance reduction techniques.

preprint2022arXiv

Sensitivity of the electronic and magnetic structures of cuprate superconductors to density functional approximations

We discuss the crystal, electronic, and magnetic structures of $\mathrm{La_{2-x}Sr_{x}CuO_{4}}$ (LSCO) for $x=0.0$ and $x=0.25$ employing 13 density functional approximations, representing the local, semi-local, and hybrid exchange-correlation approximations within the Perdew-Schmidt hierarchy. The meta-generalized gradient approximation (meta-GGA) class of functionals is found to perform well in capturing the key properties of LSCO, a prototypical high-temperature cuprate superconductor. In contrast, the local-spin-density approximation, GGA, and the hybrid density functional fail to capture the metal-insulator transition under doping.

preprint2021arXiv

A paradigm system for strong correlation and charge transfer competition

In chemistry and condensed matter physics the solution of simple paradigm systems, such as the hydrogen atom and the uniform electron gas, plays a critical role in understanding electron behaviors and developing electronic structure methods. The H$_2$ molecule is a paradigm system for strong correlation with a spin-singlet ground state that localizes the two electrons onto opposite protons at dissociation. We extend H$_2$ to a new paradigm system by using fractional nuclear charges to break the left-right nuclear symmetry, thereby enabling the competition between strong correlation and charge transfer that drives the exotic properties of many materials. This modification lays a foundation for improving practical electronic structure theories and provides an extendable playground for analyzing how the competition appears and evolves.

preprint2021arXiv

Cluster magnetic octupole induced out-of-plane spin polarization in antiperovskite antiferromagnet

Out-of-plane spin polarization σ_z has attracted increasing interests of researchers recently, due to its potential in high-density and low-power spintronic devices. Noncollinear antiferromagnet (AFM), which has unique 120° triangular spin configuration, has been discovered to possess σ_z. However, the physical origin of σ_z in noncollinear AFM is still not clear, and the external magnetic field-free switching of perpendicular magnetic layer using the corresponding σ_z has not been reported yet. Here, we use the cluster magnetic octupole in antiperovskite AFM Mn3SnN to demonstrate the generation of σ_z. σ_z is induced by the precession of carrier spins when currents flow through the cluster magnetic octupole, which also relies on the direction of the cluster magnetic octupole in conjunction with the applied current. With the aid of σ_z, current induced spin-orbit torque (SOT) switching of adjacent perpendicular ferromagnet is realized without external magnetic field. Our findings present a new perspective to the generation of out-of-plane spin polarizations via noncollinear AFM spin structure, and provide a potential path to realize ultrafast high-density applications.

preprint2020arXiv

Current-induced in-plane magnetization switching in biaxial ferrimagnetic insulator

Ferrimagnetic insulators (FiMI) have been intensively used in microwave and magneto-optical devices as well as spin caloritronics, where their magnetization direction plays a fundamental role on the device performance. The magnetization is generally switched by applying external magnetic fields. Here we investigate current-induced spin-orbit torque (SOT) switching of the magnetization in Y3Fe5O12 (YIG)/Pt bilayers with in-plane magnetic anisotropy, where the switching is detected by spin Hall magnetoresistance. Reversible switching is found at room temperature for a threshold current density of 10^7 A cm^-2. The YIG sublattices with antiparallel and unequal magnetic moments are aligned parallel or antiparallel to the direction of current pulses, which is consistent to the Neel order switching in antiferromagnetic system. It is proposed that such a switching behavior may be triggered by the antidamping-torque acting on the two antiparallel sublattices of FiMI. Our finding not only broadens the magnetization switching by electrical means and promotes the understanding of magnetization switching, but also paves the way for all-electrically modulated microwave devices and spin caloritronics with low power consumption.

preprint2020arXiv

Symmetry-Breaking Polymorphous Descriptions for Complex Materials without Interelectronic U

Correlated materials with open-shell d- and f-ions having degenerate band edge states show a rich variety of interesting properties ranging from metal-insulator transition to unconventional superconductivity. The textbook view for the electronic structure of these materials is that mean-field approaches are inappropriate, as the interelectronic interaction U is required to open a band gap between the occupied and unoccupied degenerate states while retaining symmetry. We show that the latter scenario often defining what Mott insulators are, is in fact not needed for the 3d binary oxides MnO, FeO, CoO, and NiO. The mean-field band theory can indeed lift such degeneracies in the binaries when nontrivial unit cell representations (polymorphous networks) are allowed to break symmetries, in conjunction with a recently developed non-empirical exchange and correlation density-functional without an on-site interelectronic interaction U. We explain how density-functional theory (DFT) in the polymorphous representation achieves band gap opening in correlated materials through a separate mechanism to the Mott-Hubbard approach. We show the method predicts magnetic moments and gaps for the four binary monoxides in both the antiferromagnetic and paramagnetic phases, offering an effective alternative to symmetry-conserving approaches for studying a range of functionalities in open d- and f-shell complex materials.

preprint2016arXiv

A many-body GW+BSE investigation of electronic and optical properties of C2N

A newly synthesized layered material C2N was investigated based on many- body perturbation theory using GW plus Bethe-Salpeter equation approach. The electronic band gap was determined to be ranging from 3.75 to 1.89 eV from monolayer to bulk. Significant GW quasiparticle corrections, of more than 0.9 eV, to the Kohn-Sham band gaps from the local density approximation (LDA) calculations are found. Strong excitonic effects play a crucial role in optical properties. We found large binding energies of greater than 0.6 eV for bound excitons in few-layer C2N, while it is only 0.04 eV in bulk C2N. All the structures exhibit strong and broad optical absorption in the visible light region, which makes C2N a promising candidate for solar energy conversion, such as photocatalytic water splitting.

preprint2016arXiv

Two-Dimensional Boron Oxides with Dirac Loop and Strongly anisotropic Carrier Mobility

Recently, two-dimensional boron sheets have attracted a lot of attentions owing to their structural polymorphs and outstanding properties. And, due to chemical complexity and electron deficiency of B atoms, the 2D boron sheets are easy affected by the environment. So, exploring novel 2D boron oxides gets highly needed. In this study, we theoretically explored 2D boron oxides structures and their basic properties. We found 2D boron oxides are metals or semimetals, when oxygen concentration is low. More interesting, the B6O1 exhibits Dirac Loop near the Fermi level and the maximum Fermi velocity is estimated as high as 0.61*10E6 m/s, which much close to that in graphene. In addition, when the oxygen concentration is one forth, the most stable B4O1 get a semiconductor with a direct band gap of 1.24 eV and a strong anisotropic carrier mobility. Such huge differences of carrier mobility between two directions have not been reported in other 2D materials. Besides, when oxygen concentra-tion is higher than one forth, the 2D boron sheets will get unstable based our results. We also proposed a method how to synthesize these systems. Our work provide a basic knowledge of 2D boron oxides and may lead to novel 2D boron oxides discovered. The unique electronic properties of the B6O1 and B4O1 render them promising 2D materials for applications in high-performance nanodevices.

preprint2015arXiv

Few-Layer C2N: A Promising Metal-free Photocatalyst for Water Splitting

Successful synthesis of the nitrogenated holey two-dimensional structures C2N (Nat. Commun. 2015, 6, 6486) using simply wet-chemical reaction offer a cost-effective way to generate other 2D materials with novel optical and electronic properties. On basis of the density functional theory calculations, we investigate electronic properties of monolayer and multilayer C2N. We find that few-layer C2N have a direct bandgap and the direct bandgap of the system can vary from 2.47 eV for monolayer to 1.84 eV for a five-layer. Besides, for the few-layer C2N, appropriate band gap, band edge alignments, and strong visible-light absorption demonstrate it may be a potential metal-free visible-light driven photocatalyst for water splitting.

preprint2015arXiv

Is phosphorene with intrinsic defect still an ideal anode material?

The diffusion of Li in electrode materials is key factor to charging/discharging rate capacity of Li-ion battery (LIB). Recently, two-dimensional phosphorene has been proposed as a very promising electrode material due to its ultrafast and directional lithium diffusion, as well as large energy capacity. Here, on the basis of density functional theory, we report that the intrinsic point defects, including vacancy and stone-wales defects, will block the directional ultrafast diffusion of lithium in phosphorene. On the defect-free phosphorene, diffusion of Li along the zigzag lattice direction is 1.6 billion times faster than along the armchair lattice direction, and 260 times faster than that in graphite. By introducing intrinsic vacancy and stone-wales defect, the diffusion energy barrier of Li along zigzag lattice direction increases sharply to the range of 0.17 ~ 0.49 eV, which block the ultrafast migration of lithium along the zigzag lattice direction. Meanwhile, the open circuit voltage increases with the emergence of defects, which is not suitable for anode materials. In addition, the formation energies of defects in phosphorene are much lower than those in graphene and silicene sheet, therefore, it is highly demanded to generate defect-free phosphorene for LIB applications.

preprint2015arXiv

Multilayer C2N: Effect of Stacking Order and Number of Layers on Bandgap and Its Controlled Electronic Properties by External Electric Field

Successful synthesis of the nitrogenated holey two-dimensional structures C2N (Nat. Commun. 2015, 6, 1-7) using simply wet-chemical reaction offer a cost-effective way to generate other 2D materials with novel optical and electronic properties. Using the few-layer C2N as models, we have performed an ab initio study of electronic properties of layered C2N. Band gaps of this system exhibit monotone decreasing as the number of layers increase. And a direct-gap to indirect-gap transition at the bulk C2N. Besides, when we apply an out-of-plane electric field on few-layer C2N, the band gap of multilayer C2N will be decreased as the electric field increased and a semiconductor-semimetal transition will happen for five-layer C2N under an appropriate electric field, whereas the band gap of monolayer C2N is unchanged under electric field. Owing to their tunable bandgaps in a wide range, layers C2N will have tremendous opportunities to be applied in nanoscale electronic and optoelectronic devices.

preprint2014arXiv

First-principles Study of the Interactions of Electron Donor and Acceptor Molecules with Phosphorene

Density functional theory calculations have been carried out to investigate single-layer phosphorene functionalized with two kinds of organic molecules, i.e. an electrophilic molecule tetracyano-p-quinodimethane (TCNQ) as electron acceptor and a nucleophilic molecule tetrathia-fulvalene (TTF) as electron donor. The TCNQ molecule introduces shallow acceptor states in the gap of phosphorene close to the valence band edge (VBE), which makes the doped system a p-type semiconductor. However, when the TTF molecule is adsorbed on the phosphorene, the occupied molecular states introduced into the gap are of deep donor states so that effective n-doping for transport cannot be realized. This disadvantageous situation can be amended by applying an external electric field perpendicular to the phosphorene surface with direction from the phosphorene to the TTF molecule, under which the TTF-introduced donor states move closer to conduction band edge (CBE) of the phosphorene and then the TTF-doped phosphorene system becomes an n-type semiconductor. The effective bipolar doping of single-layer phosphorene via molecular adsorption predicted above, especially n-doping against its native p-doping propensity, would broaden the way to the application of this new type of two-dimensional material in nanoelectronic and optoelectronic devices.