Time-reversible ab initio molecular dynamics

Journal of Chemical Physics

Volumn 126, Issue 14, 2007, Pages

  Niklasson, Anders M N ^a,b   Tymczak, C J ^a,c   Challacombe, Matt ^a  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

^b ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^c TEXAS SOUTHERN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY MATRIX; MULTICHANNEL DECOMPOSITION; TIME REVERSIBLE; VELOCITY VERLET SCHEMES;

COMPUTER SIMULATION; DECOMPOSITION; DEGREES OF FREEDOM (MECHANICS); LAGRANGE MULTIPLIERS; POTENTIAL ENERGY;

MOLECULAR DYNAMICS;

EID: 34247261062     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2715556     Document Type: Article

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