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231225s2021 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26486
|2 doi
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|a eng
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|a Fujimori, Toshikazu
|e verfasserin
|4 aut
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|a Energy-based automatic determination of buffer region in the divide-and-conquer second-order Møller-Plesset perturbation theory
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|c 2021
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Revised 26.03.2021
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2021 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
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|a In the linear-scaling divide-and-conquer (DC) electronic structure method, each subsystem is calculated together with the neighboring buffer region, the size of which affects the energy error introduced by the fragmentation in the DC method. The DC self-consistent field calculation utilizes a scheme to automatically determine the appropriate buffer region that is as compact as possible for reducing the computational time while maintaining acceptable accuracy (J. Comput. Chem. 2018, 39, 909). To extend the automatic determination scheme of the buffer region to the DC second-order Møller-Plesset perturbation (MP2) calculation, a scheme for estimating the subsystem MP2 correlation energy contribution from each atom in the buffer region is proposed. The estimation is based on the atomic orbital Laplace MP2 formalism. Based on this, an automatic buffer determination scheme for the DC-MP2 calculation is constructed and its performance for several types of systems is assessed
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|a Journal Article
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|a Laplace transformed MP2
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|a divide-and-conquer method
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|a electron correlation
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|a fragmentation
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|a linear-scaling calculation
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|a Kobayashi, Masato
|e verfasserin
|4 aut
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|a Taketsugu, Tetsuya
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 42(2021), 9 vom: 05. Apr., Seite 620-629
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
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| 773 |
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|g volume:42
|g year:2021
|g number:9
|g day:05
|g month:04
|g pages:620-629
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|u http://dx.doi.org/10.1002/jcc.26486
|3 Volltext
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