3 papers
physics.comp-ph2024
A hierarchical splines-based -adaptive isogeometric solver for all-electron Kohn--Sham equation
Tao Wang, Yang Kuang, Ran Zhang +1
In this paper, a novel -adaptive isogeometric solver utilizing high-order hierarchical splines is proposed to solve the all-electron Kohn--Sham equation. In virtue of the smooth…
math.NA2024
A novel splitting strategy to accelerate solving generalized eigenvalue problem from Kohn--Sham density functional theory
Yang Kuang, Guanghui Hu
In this paper, we propose a novel eigenpair-splitting method, inspired by the divide-and-conquer strategy, for solving the generalized eigenvalue problem arising from the Kohn-Sham…
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…