Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation

Journal of Computational Chemistry

Volumn , Issue , 2016, Pages 1983-1992

  Nishizawa, Hiroaki ^a   Nishimura, Yoshifumi ^a,b   Kobayashi, Masato ^c,d,e   Irle, Stephan ^f   Nakai, Hiromi ^b,d,e  

^a INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

^b WASEDA UNIVERSITY   (Japan)

^c HOKKAIDO UNIVERSITY   (Japan)

^d KYOTO UNIVERSITY   (Japan)

^e JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^f NAGOYA UNIVERSITY   (Japan)

Author keywords

density functional tight binding method; linear scaling divide and conquer method; massively parallel computation; quantum mechanical molecular dynamics

Indexed keywords

BINDING ENERGY; BINS; COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; POTENTIAL ENERGY; QUANTUM CHEMISTRY; QUANTUM THEORY; REACTION KINETICS; SOFTWARE TESTING;

DENSITY FUNCTIONAL TIGHT BINDING METHOD; DENSITY FUNCTIONAL TIGHT BINDINGS; DIVIDE AND CONQUER METHODS; MASSIVELY PARALLELS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR REACTION DYNAMICS; QUANTUM CHEMICAL METHODOLOGY; QUANTUM MECHANICAL;

MOLECULAR DYNAMICS;

EID: 84976641914     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.24419     Document Type: Article

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