Cargando…
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...
Autores principales: | , , |
---|---|
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 |
_version_ | 1783668376162271232 |
---|---|
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. |
format | Online Article Text |
id | pubmed-7986104 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | John Wiley & Sons, Inc. |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT fujimoritoshikazu energybasedautomaticdeterminationofbufferregioninthedivideandconquersecondordermøllerplessetperturbationtheory AT kobayashimasato energybasedautomaticdeterminationofbufferregioninthedivideandconquersecondordermøllerplessetperturbationtheory AT taketsugutetsuya energybasedautomaticdeterminationofbufferregioninthedivideandconquersecondordermøllerplessetperturbationtheory |