Efficient shift-and-invert preconditioning for multi-gpu accelerated density functional calculations
To accelerate the iterative diagonalization of electronic structure calculations, we propose a
new inexact shift-and-invert (ISI) preconditioning method. The key idea is to improve shift …
new inexact shift-and-invert (ISI) preconditioning method. The key idea is to improve shift …
An orthogonalization-free implementation of the LOBPCG method in solving Kohn-Sham equation
C Liu, G Hu - arXiv preprint arXiv:2306.14864, 2023 - arxiv.org
In the classic implementation of the LOBPCG method, orthogonalization and the RR
(Rayleigh-Ritz) procedure cost nonignorable CPU time. Especially this consumption could …
(Rayleigh-Ritz) procedure cost nonignorable CPU time. Especially this consumption could …