34 citations · 119 across the 36 of their papers we have counts for
17 papers · 1 filter
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…
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…
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…
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…
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…
A discontinuous Galerkin scheme for full-potential electronic structure calculations
Xiaoxu Li, Huajie Chen
In this paper, we construct an efficient numerical scheme for full-potential electronic structure calculations of periodic systems. In this scheme, the computational domain is deco…
Adaptive QM/MM Coupling for Crystalline Defects
Huajie Chen, Mingjie Liao, Hao Wang +2
QM (quantum mechenics) and MM (molecular mechenics) coupling methods are widely used in simulations of crystalline defects. In this paper, we construct a residual based a posterior…
Plane Wave Methods for Quantum Eigenvalue Problems of Incommensurate Systems
Yuzhi Zhou, Huajie Chen, Aihui Zhou
We propose a novel numerical algorithm for computing the electronic structure related eigenvalue problem of incommensurate systems. Unlike the conventional practice that approximat…
Geometry Equilibration of Crystalline Defects in Quantum and Atomistic Descriptions
Huajie Chen, Faizan Q. Nazar, Christoph Ortner
We develop a rigorous framework for modelling the geometry equilibration of crystalline defects. We formulate the equilibration of crystal defects as a variational problems on a di…
QM/MM methods for crystalline defects. Part 2: Consistent energy and force-mixing
Huajie Chen, Christoph Ortner
QM/MM hybrid methods employ accurate quantum (QM) models only in regions of interest (defects) and switch to computationally cheaper interatomic potential (MM) models to describe t…
QM/MM methods for crystalline defects. Part 1: Locality of the tight binding model
Huajie Chen, Christoph Ortner
The tight binding model is a minimal electronic structure model for molecular modelling and simulation. We show that the total energy in this model can be decomposed into site ener…
Adaptive Finite Element Approximations for Kohn-Sham Models
Huajie Chen, Xiaoying Dai, Xingao Gong +2
The Kohn-Sham equation is a powerful, widely used approach for computation of ground state electronic energies and densities in chemistry, materials science, biology, and nanoscien…
Numerical Analysis of Finite Dimensional Approximations of Kohn-Sham Models
Huajie Chen, Xingao Gong, Lianhua He +2
In this paper, we study finite dimensional approximations of Kohn-Sham models, which are widely used in electronic structure calculations. We prove the convergence of the finite di…
Convergence of Adaptive Finite Element Approximations for Nonlinear Eigenvalue Problems
H. Chen, X. Gong, L. He +1
In this paper, we study an adaptive finite element method for a class of a nonlinear eigenvalue problems that may be of nonconvex energy functional and consider its applications to…