Parallelization of a multiconfigurational perturbation theory

Journal of Computational Chemistry

Volumn 34, Issue 22, 2013, Pages 1937-1948

  Vancoillie, Steven ^a   Delcey, Mickaël G ^b   Lindh, Roland ^b   Vysotskiy, Victor ^c   Malmqvist, Per Åke ^c   Veryazov, Valera ^c  

^a UNIVERSITY OF LEUVEN   (Belgium)

^b UPPSALA UNIVERSITY   (Sweden)

^c LUND UNIVERSITY   (Sweden)

Author keywords

CASPT2; high performance computing; multiconfigurational perturbation theory; parallellization

Indexed keywords

CASPT2; COMPUTATIONAL RESOURCES; DISTRIBUTED COMPUTING SYSTEMS; HIGH PERFORMANCE COMPUTING; PARALLELLIZATION; PERFORMANCE CHARACTERISTICS; PERTURBATION THEORY; SECOND ORDER PERTURBATION THEORY;

QUANTUM CHEMISTRY;

MEMORY ARCHITECTURE;

ORGANOMETALLIC COMPOUND;

ARTICLE; CASPT2; CHEMISTRY; HIGH PERFORMANCE COMPUTING; MULTICONFIGURATIONAL PERTURBATION THEORY; PARALLELLIZATION; QUANTUM THEORY;

CASPT2; HIGH PERFORMANCE COMPUTING; MULTICONFIGURATIONAL PERTURBATION THEORY; PARALLELLIZATION;

ORGANOMETALLIC COMPOUNDS; QUANTUM THEORY;

EID: 84880132401     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23342     Document Type: Article

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