Embedded divide-and-conquer algorithm on hierarchical real-space grids: Parallel molecular dynamics simulation based on linear-scaling density functional theory

Computer Physics Communications

Volumn 167, Issue 3, 2005, Pages 151-164

  Shimojo, Fuyuki ^a,b   Kalia, Rajiv K ^a   Nakano, Aiichiro ^a   Vashishta, Priya ^a  

^a Dept Phys Astron Dept Mat S ^*  (United States)

^b KUMAMOTO UNIVERSITY   (Japan)

Author keywords

Density functional theory; Linear scaling algorithm; Molecular dynamics; Parallel computing

Indexed keywords

ALGORITHMS; COMPUTER SIMULATION; ELECTRONIC STRUCTURE; ITERATIVE METHODS; KINETIC ENERGY; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; PROGRAM PROCESSORS;

ELECTRON-ION INTERACTIONS; ELECTRONIC WAVE FUNCTIONS; EMBEDDED CLUSTER SCHEME; LINEAR SCALING ALGORITHM;

PARALLEL PROCESSING SYSTEMS;

EID: 17044393550     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2005.01.005     Document Type: Article

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