Parallelization of the deMon2k code

Journal of Computational Chemistry

Volumn 27, Issue 4, 2006, Pages 483-490

  Geudtner, Gerald ^a   Janetzko, Florian ^a   Köster, Andreas M ^a   Vela, Alberto ^a   Calaminici, Patrizia ^a  

^a INSTITUTO POLITÉCNICO NACIONAL   (Mexico)

Author keywords

Diagonalization; Direct grid; ERIs; Matrix multiplication; Numerical integration; Parallelization of deMon2k

Indexed keywords

BENCHMARKING; ELECTRONS; GEOMETRY; MATRIX ALGEBRA; OPTIMIZATION;

DEMON2K CODE; DIAGONALIZATION; DIRECT GRID ALGORITHM; ELECTRON REPULSION INTEGRALS; MATRIX MULTIPLICATION; PARALLELIZATION;

INTEGRAL EQUATIONS;

FULLERENE DERIVATIVE; MAZZITE; ZEOLITE;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ELECTRICITY; ELECTRON; PHYSICAL CHEMISTRY;

ALGORITHMS; CHEMISTRY, PHYSICAL; COMPUTER SIMULATION; ELECTRONS; ELECTROSTATICS; FULLERENES; MODELS, MOLECULAR; ZEOLITES;

EID: 33644928036     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20361     Document Type: Article

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