309 citations · 1.3k across the 28 of their papers we have counts for
4 papers · 1 filter
A Parallel Orbital-Updating Approach for Electronic Structure Calculations
Xiaoying Dai, Xingao Gong, Aihui Zhou +1
In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equ…
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…