Finite element approach for density functional theory calculations on locally-refined meshes

We present a quadratic finite element approach to discretize the Kohn–Sham equations on structured non-uniform meshes. A multigrid FAC preconditioner is proposed to iteratively solve the equations by an accelerated steepest descent scheme. The method was implemented using SAMRAI, a parallel software...

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Published inJournal of computational physics Vol. 223; no. 2; pp. 759 - 773
Main Authors Fattebert, J.-L., Hornung, R.D., Wissink, A.M.
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier Inc 01.05.2007
Elsevier
Subjects
Composite mesh
Computational techniques
Exact sciences and technology
Finite element method
Kohn–Sham equations
Mathematical methods in physics
Multigrid
Physics
65F50
Finite element method
71.15.−m
Multigrid
Kohn–Sham equations
71.15.Dx
Composite mesh
71.15.Ap
65F15
65N55
65N30
Density functional method
Calculation
71.15.-m 65F15: 65F50: 65N30: 65N55 Finite element method
Kohn-Sham equations
Calculation methods
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Summary:We present a quadratic finite element approach to discretize the Kohn–Sham equations on structured non-uniform meshes. A multigrid FAC preconditioner is proposed to iteratively solve the equations by an accelerated steepest descent scheme. The method was implemented using SAMRAI, a parallel software infrastructure for general AMR applications. Examples of applications to small nanoclusters calculations are presented.
Bibliography:ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
content type line 23
ISSN:0021-9991
1090-2716
DOI:10.1016/j.jcp.2006.10.013