3 citations · 5 across the 4 of their papers we have counts for
6 papers
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…
Locality of Interatomic Forces in Tight Binding Models for Insulators
Christoph Ortner, Jack Thomas, Huajie Chen
The tight binding model is a minimalistic electronic structure model for predicting properties of materials and molecules. For insulators at zero Fermi-temperature we show that the…