34 citations · 119 across the 36 of their papers we have counts for
37 papers
Momentum-Resolved Electronic Structure for Quasicrystals: Full-Band Spectra and Chern Number
Donglin Yang, Huajie Chen, Dexuan Zhou +1
Quasicrystals lack the translational symmetry that underlies Bloch decomposition and Brillouin-zone integration, making full-band momentum-resolved electronic structure difficult t…
Stable Recovery of Matrix Gauge Classes from Pointwise Invariants
Dexuan Zhou, Huajie Chen, Bernie Hsu +1
A parameterized matrix family on a configuration domain is determined by its physical content only up to a constant orthogonal change of basis. This gauge ambiguity…
Relaxation of Incommensurate Structures via Quantum Models
Mengfan Tu, Huajie Chen, Daniel Massatt
Accurately modeling structural relaxation in incommensurate systems is intrinsically challenging due to the absence of global translational symmetry. In this work, we develop a var…
Stochastic Reconfiguration with Warm-Started SVD
Dexuan Zhou, Huajie Chen, Cheuk Hin Ho +2
The combination of the variational Monte Carlo (VMC) method with deep learning wave function architectures has led to several successes in ground-state calculations of quantum many…
Stochastic Density Functional Theory Through the Lens of Multilevel Monte Carlo Method
Xue Quan, Huajie Chen
The stochastic density functional theory (sDFT) has exhibited advantages over the standard Kohn-Sham DFT method and has become an attractive approach for large-scale electronic str…
A Multi-Level Monte Carlo Tree Search Method for Configuration Generation in Crystalline Systems
Xiaoxu Li, Ge Xu, Huajie Chen +2
In this paper, we study the construction of structural models for the description of substitutional defects in crystalline materials. Predicting and designing the atomic structures…
ProME: An Integrated Computational Platform for Material Properties at Extremes and Its Application in Multicomponent Alloy Design
Xingyu Gao, William Yi Wang, Xin Chen +8
We have built an integrated computational platform for material properties at extreme conditions, ProME (Professional Materials at Extremes) v1.0, which enables integrated calculat…
Nearsightedness in Materials with Indirect Band Gaps
Huajie Chen, Juerong Feng, Christoph Ortner +1
We investigate the nearsightedness property in the linear tight binding model at zero Fermi-temperature. We focus on the decay property of the density matrix for materials with ind…
Numerical Analysis of Finite Dimensional Approximations in Finite Temperature DFT
Ge Xu, Huajie Chen, Xingyu Gao
In this paper, we study numerical approximations of the ground states in finite temperature density functional theory. We formulate the problem with respect to the density matrices…
Equivariant Matrix Function Neural Networks
Ilyes Batatia, Lars L. Schaaf, Huajie Chen +3
Graph Neural Networks (GNNs), especially message-passing neural networks (MPNNs), have emerged as powerful architectures for learning on graphs in diverse applications. However, MP…
Approximations of the Green's Function in Multiple Scattering Theory for Crystalline Systems
Xiaoxu Li, Huajie Chen
The multiple scattering theory (MST) is a Green's function method that has been widely used in electronic structure calculations for crystalline disordered systems. The key propert…
A Multilevel Method for Many-Electron Schrödinger Equations Based on the Atomic Cluster Expansion
Dexuan Zhou, Huajie Chen, Cheuk Hin Ho +1
The atomic cluster expansion (ACE) (Drautz, 2019) yields a highly efficient and intepretable parameterisation of symmetric polynomials that has achieved great success in modelling…
A Finite Element Configuration Interaction Method for Wigner Localization
Xue Quan, Huajie Chen
The Wigner localization is an electron phase at low densities when the electrons are sharply localized around equilibrium positions. The simulation of the Wigner localization pheno…
Convergence of the Discrete Minimum Energy Path
Xuanyu Liu, Huajie Chen, Christoph Ortner
The minimum energy path (MEP) describes the mechanism of reaction, and the energy barrier along the path can be used to calculate the reaction rate in thermal systems. The nudged e…
Convergence of the Planewave Approximations for Quantum Incommensurate Systems
Ting Wang, Huajie Chen, Aihui Zhou +2
Incommensurate structures arise from stacking single layers of low-dimensional materials on top of one another with misalignment such as an in-plane twist in orientation. While the…
Stability of the Minimum Energy Path
Xuanyu Liu, Huajie Chen, Christoph Ortner
The minimum energy path (MEP) is the most probable transition path that connects two equilibrium states of a potential energy landscape. It has been widely used to study transition…
Numerical Analysis of the Multiple Scattering Theory for Electronic Structure Calculations
Xiaoxu Li, Huajie Chen, Xingyu Gao
The multiple scattering theory (MST) is one of the most widely used methods in electronic structure calculations. It features a perfect separation between the atomic configurations…
A Global Optimization Approach for Multi-Marginal Optimal Transport Problems with Coulomb Cost
Yukuan Hu, Huajie Chen, Xin Liu
In this work, we construct a novel numerical method for solving the multi-marginal optimal transport problems with Coulomb cost. This type of optimal transport problems arises in q…
Rigorous body-order approximations of an electronic structure potential energy landscape
Jack Thomas, Huajie Chen, Christoph Ortner
We show that the local density of states (LDOS) of a wide class of tight-binding models has a weak body-order expansion. Specifically, we prove that the resulting body-order expans…
QM/MM Methods for Crystalline Defects. Part 3: Machine-Learned Interatomic Potentials
Huajie Chen, Christoph Ortner, Yangshuai Wang
We develop and analyze a framework for consistent QM/MM (quantum/classic) hybrid models of crystalline defects, which admits general atomistic interactions including traditional of…
Layer-splitting methods for time-dependent Schrödinger equations of incommensurate systems
Ting Wang, Huajie Chen, Aihui Zhou +1
This work considers numerical methods for the time-dependent Schrödinger equation of incommensurate systems. By using a plane wave method for spatial discretization, the incommensu…
An adaptive planewave method for electronic structure calculations
Beilei Liu, Huajie Chen, Geneviève Dusson +2
We propose an adaptive planewave method for eigenvalue problems in electronic structure calculations. The method combines a priori convergence rates and accurate a posteriori error…
A plane wave study on the localized-extended transitions in the one-dimensional incommensurate systems
Huajie Chen, Aihui Zhou, Yuzhi Zhou
Based on our recently proposed plane wave framework, we theoretically study the localized-extended transition in the one dimensional incommensurate systems with cosine type of pote…
A Posteriori Error Estimates for Adaptive QM/MM Coupling Methods
Yangshuai Wang, Huajie Chen, Mingjie Liao +3
Hybrid quantum/molecular mechanics models (QM/MM methods) are widely used in material and molecular simulations when MM models do not provide sufficient accuracy but pure QM models…