Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation

Journal of Computational Physics

Volumn 231, Issue 4, 2012, Pages 2140-2154

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

^a PRINCETON UNIVERSITY   (United States)

^b NEW YORK UNIVERSITY   (United States)

^c UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

Adaptive local basis set; Discontinuous Galerkin; Eigenvalue problem; Electronic structure; Enrichment functions; Kohn Sham density functional theory

Indexed keywords

ATOMS; DENSITY FUNCTIONAL THEORY; EIGENVALUES AND EIGENFUNCTIONS; GALERKIN METHODS; HAMILTONIANS; NUMERICAL METHODS; QUANTUM CHEMISTRY;

ADAPTIVE LOCAL BASE SET; ATOMIC ORBITAL; BASE FUNCTION; BASIS SETS; DISCONTINUOUS GALERKIN; EIGENVALUE PROBLEM; ELECTRONIC.STRUCTURE; ENRICHMENT FUNCTIONS; KOHN-SHAM DENSITY-FUNCTIONAL THEORY; KOHN-SHAM ORBITALS;

ELECTRONIC STRUCTURE;

EID: 84855163569     PISSN: 00219991     EISSN: 10902716     Source Type: Journal    
DOI: 10.1016/j.jcp.2011.11.032     Document Type: Article

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