Large scale MP2 calculations with fragment molecular orbital scheme

We have recently developed a parallelized integral-direct algorithm for the second-order Møller–Plesset perturbation theory (MP2) and implemented it into the ABINIT-MP program of the fragment molecular orbital (FMO) scheme. A flexible parallelization is possible by combining the fragment indices (up...

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Published inChemical physics letters Vol. 396; no. 4; pp. 473 - 479
Main Authors Mochizuki, Yuji, Koikegami, Shigeru, Nakano, Tatsuya, Amari, Shinji, Kitaura, Kazuo
Format Journal Article
LanguageEnglish
Published Elsevier B.V 01.10.2004
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ISSN0009-2614
1873-4448
DOI10.1016/j.cplett.2004.08.082

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Summary:We have recently developed a parallelized integral-direct algorithm for the second-order Møller–Plesset perturbation theory (MP2) and implemented it into the ABINIT-MP program of the fragment molecular orbital (FMO) scheme. A flexible parallelization is possible by combining the fragment indices (upper level) and the two-electron integral indices (lower level) on distributed computational resources, leading to an enhancement of in-core processings. In this Letter, we carry out a series of benchmark FMO–MP2 calculations of realistic proteins consisting of the tens of thousands of basis functions. The performance is shown to be high, indicating that the ABINIT-MP program is easily applicable to the realistic systems.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2004.08.082