Year: 2016
Communications in Computational Physics, Vol. 19 (2016), Iss. 1 : pp. 1–23
Abstract
Numerical oscillation of the total energy can be observed when the Kohn-Sham equation is solved by real-space methods to simulate the translational move of an electronic system. Effectively remove or reduce the unphysical oscillation is crucial not only for the optimization of the geometry of the electronic structure, but also for the study of molecular dynamics. In this paper, we study such unphysical oscillation based on the numerical framework in [G. Bao, G. H. Hu, and D. Liu, An h-adaptive finite element solver for the calculations of the electronic structures, Journal of Computational Physics, Volume 231, Issue 14, Pages 4967-4979, 2012], and deliver some numerical methods to constrain such unphysical effect for both pseudopotential and all-electron calculations, including a stabilized cubature strategy for Hamiltonian operator, and an a posteriori error estimator of the finite element methods for Kohn-Sham equation. The numerical results demonstrate the effectiveness of our method on restraining unphysical oscillation of the total energies.
You do not have full access to this article.
Already a Subscriber? Sign in as an individual or via your institution
Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/cicp.190115.200715a
Communications in Computational Physics, Vol. 19 (2016), Iss. 1 : pp. 1–23
Published online: 2016-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 23
-
Towards chemical accuracy using a multi-mesh adaptive finite element method in all-electron density functional theory
Kuang, Yang | Shen, Yedan | Hu, GuanghuiJournal of Computational Physics, Vol. 518 (2024), Iss. P.113312
https://doi.org/10.1016/j.jcp.2024.113312 [Citations: 0] -
A numerical study of 2D detonation waves with adaptive finite volume methods on unstructured grids
Hu, Guanghui
Journal of Computational Physics, Vol. 331 (2017), Iss. P.297
https://doi.org/10.1016/j.jcp.2016.11.041 [Citations: 8] -
An Asymptotics-Based Adaptive Finite Element Method for Kohn–Sham Equation
Shen, Yedan | Kuang, Yang | Hu, GuanghuiJournal of Scientific Computing, Vol. 79 (2019), Iss. 1 P.464
https://doi.org/10.1007/s10915-018-0861-0 [Citations: 2]