Parallel implementation of electronic structure energy, gradient, and Hessian calculations

Journal of Chemical Physics

Volumn 128, Issue 19, 2008, Pages

  Lotrich, V ^a   Flocke, N ^a   Ponton, M ^a   Yau, A D ^a,b   Perera, A ^a   Deumens, E ^a   Bartlett, R J ^a  

^a ACES QC   (United States)

^b HPTi   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONALLY DEMANDING COMPONENTS; PERTURBATIVE TRIPLES; SELF-CONSISTENT FIELD (SCF); SUPER INSTRUCTION ASSEMBLY LANGUAGE (SIAL);

COMPUTER HARDWARE; OPTIMIZATION; PARALLEL PROGRAMMING; PERTURBATION TECHNIQUES; QUANTUM CHEMISTRY;

ELECTRONIC STRUCTURE;

EID: 44349193941     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2920482     Document Type: Article

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