Optimized local basis set for Kohn-Sham density functional theory

Journal of Computational Physics

Volumn 231, Issue 13, 2012, Pages 4515-4529

  Lin, Lin ^a,e   Lu, Jianfeng ^b   Ying, Lexing ^c   E, Weinan ^a,d  

^a PRINCETON UNIVERSITY   (United States)

^b NEW YORK UNIVERSITY   (United States)

^c UNIVERSITY OF TEXAS AT AUSTIN   (United States)

^d PEKING UNIVERSITY   (China)

^e LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

Discontinuous Galerkin; Electronic structure; GMRES; Kohn Sham density functional theory; Molecular dynamics; Optimized local basis set; Preconditioning; Pulay force; Trace minimization

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; GALERKIN METHODS; STRUCTURAL OPTIMIZATION;

BASIS SETS; DISCONTINUOUS GALERKIN; ELECTRONIC.STRUCTURE; GMRES; KOHN-SHAM DENSITY-FUNCTIONAL THEORY; LOCAL BASIS FUNCTIONS; OPTIMIZED LOCAL BASE SET; PRECONDITIONING; PULAY FORCE; TRACE MINIMIZATION;

MOLECULAR DYNAMICS;

EID: 84860464997     PISSN: 00219991     EISSN: 10902716     Source Type: Journal    
DOI: 10.1016/j.jcp.2012.03.009     Document Type: Article

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