An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations

Computer Physics Communications

Volumn 192, Issue , 2015, Pages 91-96

  Nomura, Ken Ichi ^a   Small, Patrick E ^a   Kalia, Rajiv K ^a   Nakano, Aiichiro ^a   Vashishta, Priya ^a  

^a UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

Author keywords

Extended; Lagrangian scheme; Parallel computing; Reactive molecular dynamics

Indexed keywords

CHARGE TRANSFER; ITERATIVE METHODS; LAGRANGE MULTIPLIERS; PARALLEL PROCESSING SYSTEMS; REACTION KINETICS; SUPERCOMPUTERS;

CHARGE EQUILIBRATIONS; COMPUTATIONAL BOTTLENECKS; EXTENDED; LAGRANGIAN SCHEME; ORDERS OF MAGNITUDE; QUANTUM MOLECULAR DYNAMICS; REACTIVE MOLECULAR DYNAMICS; SPATIAL DECOMPOSITIONS;

MOLECULAR DYNAMICS;

EID: 84928050152     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2015.02.023     Document Type: Article

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