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On stabilizing and accelerating SCF using ITP in solving kohn-sham equation
Kuang, Yang1; Hu, Guanghui1,2
2020-09-01
Source PublicationCommunications in Computational Physics
ISSN1815-2406
Volume28Issue:3Pages:999-1018
Abstract

It is found that imaginary time propagation method can effectively deliver a convergent result in solving Kohn-Sham equation, but a sufficient long simulation is needed to reach an accurate enough result, while the self-consistent field iteration method for Kohn-Sham equation can be more efficient when it works, but it sometimes suffers from divergence. In this work, we take advantage of the convergence of imaginary time propagation method by generating a quality initial guess to improve the behavior of self-consistent field iteration. A number of numerical experiments successfully show that i). for those self-consistent field iterations which are sensitive to the initial guess, the results obtained from imaginary time propagation method make the iterations converge, and ii). generally, the convergence of self-consistent field iteration can be accelerated by imaginary time propagation method. It is shown that all-electron models can be resolved well with the proposed method.

KeywordAll-electron Calculation Finite Element Method Imaginary Time Propagation Self-consistent Field Iteration
DOI10.4208/CICP.OA-2019-0024
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaPhysics
WOS SubjectPhysics, Mathematical
WOS IDWOS:000553297100005
Scopus ID2-s2.0-85093694110
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Document TypeJournal article
CollectionDEPARTMENT OF MATHEMATICS
Corresponding AuthorHu, Guanghui
Affiliation1.Department of Mathematics,University of Macau,Macao
2.Zhuhai UM Science & Technology Research Institute,Guangdong Province,China
First Author AffilicationUniversity of Macau
Corresponding Author AffilicationUniversity of Macau
Recommended Citation
GB/T 7714
Kuang, Yang,Hu, Guanghui. On stabilizing and accelerating SCF using ITP in solving kohn-sham equation[J]. Communications in Computational Physics, 2020, 28(3), 999-1018.
APA Kuang, Yang., & Hu, Guanghui (2020). On stabilizing and accelerating SCF using ITP in solving kohn-sham equation. Communications in Computational Physics, 28(3), 999-1018.
MLA Kuang, Yang,et al."On stabilizing and accelerating SCF using ITP in solving kohn-sham equation".Communications in Computational Physics 28.3(2020):999-1018.
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