Three-body expansion and generalized dynamic fragmentation improve the fragment molecular orbital-based molecular dynamics (FMO-MD)

Chemical Physics Letters

Volumn 484, Issue 4-6, 2010, Pages 380-386

  Komeiji, Yuto ^a,b   Mochizuki, Yuji ^b,c   Nakano, Tatsuya ^b,d  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c RIKKYO UNIVERSITY   (Japan)

^d NATIONAL INSTITUTE OF HEALTH SCIENCES   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BONDED ATOM; DYNAMIC FRAGMENTATION; ENERGY GRADIENTS; FRAGMENT MOLECULAR ORBITAL; LOWER PRECISION; MD SIMULATION;

MOLECULAR DYNAMICS; MOLECULAR MODELING;

MOLECULAR ORBITALS;

EID: 72649103822     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2009.11.045     Document Type: Article

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