Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

Parallel Computing

Volumn 38, Issue 4-5, 2012, Pages 245-259

  Aktulga, H M ^a   Fogarty, J C ^b   Pandit, S A ^b   Grama, A Y ^a  

^a Purdue University   (United States)

^b UNIVERSITY OF SOUTH FLORIDA   (United States)

Author keywords

Application of algorithms; High performance computing; Krylov subspace methods; Molecular dynamics; Numerical techniques; Parallel scaling and performance; Reactive force fields; Scientific computing

Indexed keywords

HIGH PERFORMANCE COMPUTING; KRYLOV SUBSPACE METHOD; NUMERICAL TECHNIQUES; PARALLEL SCALING AND PERFORMANCE; REACTIVE FORCE FIELD;

ALGORITHMS; DATA STRUCTURES; GERMANIUM; LINEAR SYSTEMS; LIPID BILAYERS; NATURAL SCIENCES COMPUTING; NUMERICAL METHODS; REACTION KINETICS; SILICA;

MOLECULAR DYNAMICS;

EID: 84858748702     PISSN: 01678191     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.parco.2011.08.005     Document Type: Article

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