Energy extrapolation schemes for adaptive multi-scale molecular dynamics simulations

Journal of Chemical Physics

Volumn 137, Issue 7, 2012, Pages

  Fleurat Lessard, Paul ^a   Michel, Carine ^a   Bulo, Rosa E ^a  

^a UNIVERSITÉ DE LYON   (France)

Author keywords

[No Author keywords available]

Indexed keywords

AMOUNT OF INFORMATION; CENTRAL FINITE DIFFERENCE; COMPUTATIONAL COSTS; COMPUTATIONAL TIME; EXTRAPOLATION SCHEMES; FIRST ORDER; FOURTH ORDER; INPUT DATAS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR DYNAMICS TRAJECTORIES; MOLECULAR SYSTEMS; MULTI-SCALE SIMULATION; MULTISCALES; OPTIMAL CHOICE; POSTERIORI ANALYSIS; SECOND ORDERS; SIMULATION DATA; SIMULATION TIME; SYSTEM SIZE; TAYLOR EXPANSIONS; TRAJECTORY POINTS;

APPROXIMATION THEORY; ERRORS; EXTRAPOLATION; FINITE DIFFERENCE METHOD; POTENTIAL ENERGY; RADIO COMMUNICATION; TAYLOR SERIES; TRAJECTORIES;

MOLECULAR DYNAMICS;

EID: 84865502702     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4739743     Document Type: Article

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