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Efficient parallel algorithm of second‐order Møller–Plesset perturbation theory with resolution‐of‐identity approximation (RI‐MP2)
Author(s) -
Katouda Michio,
Nagase Shigeru
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22068
Subject(s) - møller–plesset perturbation theory , perturbation theory (quantum mechanics) , benchmark (surveying) , identity (music) , order (exchange) , chemistry , physics , computational chemistry , mathematics , quantum mechanics , geodesy , finance , acoustics , economics , geography
An efficient parallel algorithm is developed for second‐order Møller–Plesset perturbation theory with the resolution‐of‐identity approximation of two‐electron repulsion integrals (RI‐MP2) to perform MP2 energy calculations of large molecules on distributed memory processors. Benchmark calculations are carried out for taxol (C 47 H 51 NO 14 ), valinomycin (C 54 H 90 N 6 O 18 ), and two‐layer nanographene sheets (C 96 H 24 ) 2 , which show the high parallel efficiency of the developed algorithm. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009