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Addressing the System-Size Dependence of the Local Approximation Error in Coupled-Cluster Calculations
[Image: see text] Over the last two decades, the local approximation has been successfully used to extend the range of applicability of the “gold standard” singles and doubles coupled-cluster method with perturbative triples CCSD(T) to systems with hundreds of atoms. The local approximation error gr...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2021
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8607505/ https://www.ncbi.nlm.nih.gov/pubmed/34730360 http://dx.doi.org/10.1021/acs.jpca.1c09106 |
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author | Altun, Ahmet Ghosh, Soumen Riplinger, Christoph Neese, Frank Bistoni, Giovanni |
author_facet | Altun, Ahmet Ghosh, Soumen Riplinger, Christoph Neese, Frank Bistoni, Giovanni |
author_sort | Altun, Ahmet |
collection | PubMed |
description | [Image: see text] Over the last two decades, the local approximation has been successfully used to extend the range of applicability of the “gold standard” singles and doubles coupled-cluster method with perturbative triples CCSD(T) to systems with hundreds of atoms. The local approximation error grows in absolute value with the increasing system size, i.e., by increasing the number of electron pairs in the system. In this study, we demonstrate that the recently introduced two-point extrapolation scheme for approaching the complete pair natural orbital (PNOs) space limit in domain-based pair natural orbital CCSD(T) calculations drastically reduces the dependence of the error on the system size, thus opening up unprecedented opportunities for the calculation of benchmark quality relative energies for large systems. |
format | Online Article Text |
id | pubmed-8607505 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-86075052021-11-23 Addressing the System-Size Dependence of the Local Approximation Error in Coupled-Cluster Calculations Altun, Ahmet Ghosh, Soumen Riplinger, Christoph Neese, Frank Bistoni, Giovanni J Phys Chem A [Image: see text] Over the last two decades, the local approximation has been successfully used to extend the range of applicability of the “gold standard” singles and doubles coupled-cluster method with perturbative triples CCSD(T) to systems with hundreds of atoms. The local approximation error grows in absolute value with the increasing system size, i.e., by increasing the number of electron pairs in the system. In this study, we demonstrate that the recently introduced two-point extrapolation scheme for approaching the complete pair natural orbital (PNOs) space limit in domain-based pair natural orbital CCSD(T) calculations drastically reduces the dependence of the error on the system size, thus opening up unprecedented opportunities for the calculation of benchmark quality relative energies for large systems. American Chemical Society 2021-11-03 2021-11-18 /pmc/articles/PMC8607505/ /pubmed/34730360 http://dx.doi.org/10.1021/acs.jpca.1c09106 Text en © 2021 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Altun, Ahmet Ghosh, Soumen Riplinger, Christoph Neese, Frank Bistoni, Giovanni Addressing the System-Size Dependence of the Local Approximation Error in Coupled-Cluster Calculations |
title | Addressing the System-Size Dependence of the Local
Approximation Error in Coupled-Cluster Calculations |
title_full | Addressing the System-Size Dependence of the Local
Approximation Error in Coupled-Cluster Calculations |
title_fullStr | Addressing the System-Size Dependence of the Local
Approximation Error in Coupled-Cluster Calculations |
title_full_unstemmed | Addressing the System-Size Dependence of the Local
Approximation Error in Coupled-Cluster Calculations |
title_short | Addressing the System-Size Dependence of the Local
Approximation Error in Coupled-Cluster Calculations |
title_sort | addressing the system-size dependence of the local
approximation error in coupled-cluster calculations |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8607505/ https://www.ncbi.nlm.nih.gov/pubmed/34730360 http://dx.doi.org/10.1021/acs.jpca.1c09106 |
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