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作者:

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

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EI Scopus SCIE

摘要:

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.

关键词:

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

作者机构:

  • [ 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

通讯作者信息:

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

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来源 :

JOURNAL OF COMPUTATIONAL PHYSICS

ISSN: 0021-9991

年份: 2018

卷: 355

页码: 436-449

4 . 1 0 0

JCR@2022

ESI学科: PHYSICS;

ESI高被引阀值:145

JCR分区:1

被引次数:

WoS核心集被引频次: 22

SCOPUS被引频次: 25

ESI高被引论文在榜: 0 展开所有

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中文被引频次:

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