Energy conserving, linear scaling Born-Oppenheimer molecular dynamics

Journal of Chemical Physics

Volumn 137, Issue 13, 2012, Pages

  Cawkwell, M J ^a   Niklasson, Anders M N ^a  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BORN-OPPENHEIMER MOLECULAR DYNAMICS; COMPUTATIONAL COSTS; DENSITY MATRIX PURIFICATION; ENERGY-CONSERVING; EXTENDED LAGRANGIAN; LINEAR SCALING; LINEAR SCALING METHOD; LONG-TERM CONSERVATION; MATRIX ELEMENTS; PICOSECONDS; SYSTEM SIZE; TOTAL ENERGY;

MATRIX ALGEBRA;

MOLECULAR DYNAMICS;

METHANE; POLYETHYLENE;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS;

METHANE; MOLECULAR DYNAMICS SIMULATION; POLYETHYLENE;

EID: 84870200116     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4755991     Document Type: Article

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