199 citations · 253 across the 5 of their papers we have counts for
5 papers
Solving the inverse problem of X-ray absorption spectroscopy via physics-informed deep learning
Suyang Zhong, Boying Huang, Pengwei Xu +6
Resolving transient atomic configurations in non-crystalline or dynamic environments remains a fundamental bottleneck in the physical sciences. While X-ray absorption spectroscopy…
Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory
Lin Lin, Sihong Shao, Weinan E
We present for the first time an efficient iterative method to directly solve the four-component Dirac-Kohn-Sham (DKS) density functional theory. Due to the existence of the negati…
Optimized local basis set for Kohn-Sham density functional theory
Lin Lin, Jianfeng Lu, Lexing Ying +1
We develop a technique for generating a set of optimized local basis functions to solve models in the Kohn-Sham density functional theory for both insulating and metallic systems.…
Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation
Lin Lin, Jianfeng Lu, Lexing Ying +1
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham Hamilton…
Multipole Representation of the Fermi Operator with Application to the Electronic Structure Analysis of Metallic Systems
Lin Lin, Jianfeng Lu, Roberto Car +1
We propose a multipole representation of the Fermi-Dirac function and the Fermi operator, and use this representation to develop algorithms for electronic structure analysis of met…