3 papers
math.NA2023
An orthogonalization-free implementation of the LOBPCG method in solving Kohn-Sham equation
Chengyu Liu, Guanghui Hu
In the classic implementation of the LOBPCG method, orthogonalization and the R-R (Rayleigh-Ritz) procedure cost nonignorable CPU time. Especially this consumption could be very ex…
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…
math.NA2022
An MP-DWR method for -adaptive finite element methods
Chengyu Liu, Guanghui Hu
In a dual weighted residual method based on the finite element framework, the Galerkin orthogonality is an issue that prevents solving the dual equation in the same space as the on…