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Energy‐based automatic determination of buffer region in the divide‐and‐conquer second‐order Møller–Plesset perturbation theory

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...

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Autores principales: Fujimori, Toshikazu, Kobayashi, Masato, Taketsugu, Tetsuya
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley & Sons, Inc. 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7986104/
https://www.ncbi.nlm.nih.gov/pubmed/33534916
http://dx.doi.org/10.1002/jcc.26486
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author Fujimori, Toshikazu
Kobayashi, Masato
Taketsugu, Tetsuya
author_facet Fujimori, Toshikazu
Kobayashi, Masato
Taketsugu, Tetsuya
author_sort Fujimori, Toshikazu
collection PubMed
description 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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spelling pubmed-79861042021-03-25 Energy‐based automatic determination of buffer region in the divide‐and‐conquer second‐order Møller–Plesset perturbation theory Fujimori, Toshikazu Kobayashi, Masato Taketsugu, Tetsuya J Comput Chem Full Papers 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. John Wiley & Sons, Inc. 2021-02-03 2021-04-05 /pmc/articles/PMC7986104/ /pubmed/33534916 http://dx.doi.org/10.1002/jcc.26486 Text en © 2021 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC. This is an open access article under the terms of the http://creativecommons.org/licenses/by/4.0/ License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
spellingShingle Full Papers
Fujimori, Toshikazu
Kobayashi, Masato
Taketsugu, Tetsuya
Energy‐based automatic determination of buffer region in the divide‐and‐conquer second‐order Møller–Plesset perturbation theory
title Energy‐based automatic determination of buffer region in the divide‐and‐conquer second‐order Møller–Plesset perturbation theory
title_full Energy‐based automatic determination of buffer region in the divide‐and‐conquer second‐order Møller–Plesset perturbation theory
title_fullStr Energy‐based automatic determination of buffer region in the divide‐and‐conquer second‐order Møller–Plesset perturbation theory
title_full_unstemmed Energy‐based automatic determination of buffer region in the divide‐and‐conquer second‐order Møller–Plesset perturbation theory
title_short Energy‐based automatic determination of buffer region in the divide‐and‐conquer second‐order Møller–Plesset perturbation theory
title_sort energy‐based automatic determination of buffer region in the divide‐and‐conquer second‐order møller–plesset perturbation theory
topic Full Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7986104/
https://www.ncbi.nlm.nih.gov/pubmed/33534916
http://dx.doi.org/10.1002/jcc.26486
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