5 papers
A Damped Subspace Splitting Algorithm for Constrained Density Functional Theory
Yuanming Su, Yukuan Hu, Xin Liu +1
Constrained density functional theory (CDFT) provides a powerful framework for describing electronically excited and charge-localized states, which underlie a broad range of physic…
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…
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…
A Nonnested Augmented Subspace Method for Kohn-Sham Equation
Guanghui Hu, Hehu Xie, Fei Xu +1
In this paper, a novel adaptive finite element method is proposed to solve the Kohn-Sham equation based on the moving mesh (nonnested mesh) adaptive technique and the augmented sub…
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…