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Energy-based automatic determination of buffer region in the divide-and-conquer second-order Moller-Plesset perturbation theory

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Title: Energy-based automatic determination of buffer region in the divide-and-conquer second-order Moller-Plesset perturbation theory
Authors: Fujimori, Toshikazu Browse this author
Kobayashi, Masato Browse this author
Taketsugu, Tetsuya Browse this author
Keywords: divide-and-conquer method
electron correlation
fragmentation
Laplace transformed MP2
linear-scaling calculation
Issue Date: 25-Mar-2021
Publisher: John Wiley & Sons
Journal Title: Journal of computational chemistry
Publisher DOI: 10.1002/jcc.26486
Abstract: 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 Moller-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.
Rights: https://creativecommons.org/licenses/by/4.0/
Type: article
URI: http://hdl.handle.net/2115/80681
Appears in Collections:理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

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