Computation of Maximally Localized Wannier Functions using a simultaneous diagonalization algorithm

Computer Physics Communications

Volumn 155, Issue 1, 2003, Pages 1-6

  Gygi, François ^a   Fattebert, Jean Luc ^a   Schwegler, Eric ^a  

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

First principles molecular dynamics; Simultaneous diagonalization; Wannier functions

Indexed keywords

ALGORITHMS; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; SIGNAL PROCESSING;

WANNIER FUNCTIONS;

COMPUTATION THEORY;

EID: 0042528905     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0010-4655(03)00315-1     Document Type: Article

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