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Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory

[Image: see text] We present the working equations for a reduced-scaling method of evaluating the perturbative triples (T) energy in coupled-cluster theory, through the tensor hypercontraction (THC) of the triples amplitudes (t(ijk)(abc)). Through our method, we can reduce the scaling of the (T) ene...

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Autores principales: Jiang, Andy, Turney, Justin M., Schaefer, Henry F.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10018738/
https://www.ncbi.nlm.nih.gov/pubmed/36802552
http://dx.doi.org/10.1021/acs.jctc.2c00996
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author Jiang, Andy
Turney, Justin M.
Schaefer, Henry F.
author_facet Jiang, Andy
Turney, Justin M.
Schaefer, Henry F.
author_sort Jiang, Andy
collection PubMed
description [Image: see text] We present the working equations for a reduced-scaling method of evaluating the perturbative triples (T) energy in coupled-cluster theory, through the tensor hypercontraction (THC) of the triples amplitudes (t(ijk)(abc)). Through our method, we can reduce the scaling of the (T) energy from the traditional [Image: see text] to a more modest [Image: see text]. We also discuss implementation details to aid future research, development, and software realization of this method. Additionally, we show that this method yields submillihartree (mEh) differences from CCSD(T) when evaluating absolute energies and sub-0.1 kcal/mol energy differences when evaluating relative energies. Finally, we demonstrate that this method converges to the true CCSD(T) energy through the systematic increasing of the rank or eigenvalue tolerance of the orthogonal projector, as well as exhibiting sublinear to linear error growth with respect to system size.
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spelling pubmed-100187382023-03-17 Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory Jiang, Andy Turney, Justin M. Schaefer, Henry F. J Chem Theory Comput [Image: see text] We present the working equations for a reduced-scaling method of evaluating the perturbative triples (T) energy in coupled-cluster theory, through the tensor hypercontraction (THC) of the triples amplitudes (t(ijk)(abc)). Through our method, we can reduce the scaling of the (T) energy from the traditional [Image: see text] to a more modest [Image: see text]. We also discuss implementation details to aid future research, development, and software realization of this method. Additionally, we show that this method yields submillihartree (mEh) differences from CCSD(T) when evaluating absolute energies and sub-0.1 kcal/mol energy differences when evaluating relative energies. Finally, we demonstrate that this method converges to the true CCSD(T) energy through the systematic increasing of the rank or eigenvalue tolerance of the orthogonal projector, as well as exhibiting sublinear to linear error growth with respect to system size. American Chemical Society 2023-02-17 /pmc/articles/PMC10018738/ /pubmed/36802552 http://dx.doi.org/10.1021/acs.jctc.2c00996 Text en © 2023 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 Jiang, Andy
Turney, Justin M.
Schaefer, Henry F.
Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory
title Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory
title_full Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory
title_fullStr Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory
title_full_unstemmed Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory
title_short Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory
title_sort tensor hypercontraction form of the perturbative triples energy in coupled-cluster theory
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10018738/
https://www.ncbi.nlm.nih.gov/pubmed/36802552
http://dx.doi.org/10.1021/acs.jctc.2c00996
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