Linear scaling first-principles molecular dynamics with controlled accuracy

Computer Physics Communications

Volumn 162, Issue 1, 2004, Pages 24-36

  Fattebert, Jean Luc ^a   Gygi, François ^a  

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

Density Functional Theory; Finite differences; First principles molecular dynamics; Linear scaling

Indexed keywords

ALGORITHMS; COMPUTATIONAL METHODS; FINITE DIFFERENCE METHOD; MATHEMATICAL MODELS; MATRIX ALGEBRA; OPTIMIZATION; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL THEORY; FIRST-PRINCIPLE MOLECULAR DYNAMICS; LINEAR SCALING;

MOLECULAR DYNAMICS;

EID: 3843061168     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2004.06.068     Document Type: Article

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