2 papers
physics.comp-ph2023
Towards chemical accuracy using a multi-mesh adaptive finite element method in all-electron density functional theory
Yang Kuang, Yedan Shen, Guanghui Hu
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemica…
math.NA2023
A convergence analysis of a structure-preserving gradient flow method for the all-electron Kohn-Sham model
Yedan Shen, Ting Wang, Jie Zhou +1
In [Dai et al, Multi. Model. Simul., 2020], a structure-preserving gradient flow method was proposed for the ground state calculation in Kohn-Sham density functional theory, based…