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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...

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Autores principales: Altun, Ahmet, Ghosh, Soumen, Riplinger, Christoph, Neese, Frank, Bistoni, Giovanni
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
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.
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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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