34 citations · 119 across the 36 of their papers we have counts for
9 papers · 1 filter
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 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…
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…
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…