Algorithms and novel applications based on the isokinetic ensemble. II. Ab initio molecular dynamics

Journal of Chemical Physics

Volumn 118, Issue 6, 2003, Pages 2527-2538

  Minary, Peter ^a   Martyna, Glenn J ^b   Tuckerman, Mark E ^c  

^a NEW YORK UNIVERSITY   (United States)

^b IBM T J WATSON RESEARCH CENTER   (United States)

^c NEW YORK UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; ALUMINUM; COMPUTER SIMULATION; DEGREES OF FREEDOM (MECHANICS); ELECTRONIC STRUCTURE; GROUND STATE; KINETIC ENERGY; MATHEMATICAL MODELS; REACTION KINETICS; SILICON;

CAR-PARRINELLO MOLECULAR DYNAMICS; ELECTRONIC ORBITALS; EXOTHERMIC CHEMICAL REACTIONS; ISOKINETIC;

MOLECULAR DYNAMICS;

EID: 0037425878     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1534583     Document Type: Article

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