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Author:

Hu, Guanghui (Hu, Guanghui.) | Xie, Hehu (Xie, Hehu.) | Xu, Fei (Xu, Fei.)

Indexed by:

EI Scopus SCIE

Abstract:

In this paper, an adaptive finite element method is proposed for solving Kohn-Sham equation with the multilevel correction technique. In the method, the Kohn-Sham equation is solved on a fixed and appropriately coarse mesh with the finite element method in which the finite element space is kept improving by solving the derived boundary value problems on a series of adaptively and successively refined meshes. A main feature of the method is that solving large scale Kohn-Sham system is avoided effectively, and solving the derived boundary value problems can be handled efficiently by classical methods such as the multigrid method. Hence, the significant acceleration can be obtained on solving Kohn-Sham equation with the proposed multilevel correction technique. The performance of the method is examined by a variety of numerical experiments. (C) 2017 Elsevier Inc. All rights reserved.

Keyword:

Multilevel correction Kohn-Sham equation Adaptive finite element method Density functional theory

Author Community:

  • [ 1 ] [Hu, Guanghui]Univ Macau, Dept Math, Macau, Peoples R China
  • [ 2 ] [Hu, Guanghui]UM Zhuhai Res Inst, Zhuhai, Guangdong, Peoples R China
  • [ 3 ] [Xie, Hehu]Chinese Acad Sci, Acad Math & Syst Sci, ICMSEC, LSEC, Beijing 100190, Peoples R China
  • [ 4 ] [Xie, Hehu]Univ Chinese Acad Sci, Sch Math Sci, Beijing, Peoples R China
  • [ 5 ] [Xu, Fei]Beijing Univ Technol, Beijing Inst Sci & Engn Comp, Beijing 100124, Peoples R China

Reprint Author's Address:

  • [Xu, Fei]Beijing Univ Technol, Beijing Inst Sci & Engn Comp, Beijing 100124, Peoples R China

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Source :

JOURNAL OF COMPUTATIONAL PHYSICS

ISSN: 0021-9991

Year: 2018

Volume: 355

Page: 436-449

4 . 1 0 0

JCR@2022

ESI Discipline: PHYSICS;

ESI HC Threshold:145

JCR Journal Grade:1

Cited Count:

WoS CC Cited Count: 22

SCOPUS Cited Count: 25

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 9

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