Tensor Hypercontraction of Cluster Perturbation Theory: Quartic Scaling Perturbation Series for the Coupled Cluster Singles and Doubles Ground-State Energies

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Standard

Tensor Hypercontraction of Cluster Perturbation Theory : Quartic Scaling Perturbation Series for the Coupled Cluster Singles and Doubles Ground-State Energies. / Hillers-Bendtsen, Andreas Erbs; Mikkelsen, Kurt V.; Martinez, Todd J.

I: Journal of Chemical Theory and Computation, Bind 20, Nr. 5, 2024, s. 1932-1943.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Hillers-Bendtsen, AE, Mikkelsen, KV & Martinez, TJ 2024, 'Tensor Hypercontraction of Cluster Perturbation Theory: Quartic Scaling Perturbation Series for the Coupled Cluster Singles and Doubles Ground-State Energies', Journal of Chemical Theory and Computation, bind 20, nr. 5, s. 1932-1943. https://doi.org/10.1021/acs.jctc.3c01038

APA

Hillers-Bendtsen, A. E., Mikkelsen, K. V., & Martinez, T. J. (2024). Tensor Hypercontraction of Cluster Perturbation Theory: Quartic Scaling Perturbation Series for the Coupled Cluster Singles and Doubles Ground-State Energies. Journal of Chemical Theory and Computation, 20(5), 1932-1943. https://doi.org/10.1021/acs.jctc.3c01038

Vancouver

Hillers-Bendtsen AE, Mikkelsen KV, Martinez TJ. Tensor Hypercontraction of Cluster Perturbation Theory: Quartic Scaling Perturbation Series for the Coupled Cluster Singles and Doubles Ground-State Energies. Journal of Chemical Theory and Computation. 2024;20(5):1932-1943. https://doi.org/10.1021/acs.jctc.3c01038

Author

Hillers-Bendtsen, Andreas Erbs ; Mikkelsen, Kurt V. ; Martinez, Todd J. / Tensor Hypercontraction of Cluster Perturbation Theory : Quartic Scaling Perturbation Series for the Coupled Cluster Singles and Doubles Ground-State Energies. I: Journal of Chemical Theory and Computation. 2024 ; Bind 20, Nr. 5. s. 1932-1943.

Bibtex

@article{d2ee9d42cafe4166a5474182474f8ad0,
title = "Tensor Hypercontraction of Cluster Perturbation Theory: Quartic Scaling Perturbation Series for the Coupled Cluster Singles and Doubles Ground-State Energies",
abstract = "Even though cluster perturbation theory has been shown to be a robust noniterative alternative to coupled cluster theory, it is still plagued by high order polynomial computational scaling and the storage of higher order tensors. We present a proof-of-concept strategy for implementing a cluster perturbation theory ground-state energy series for the coupled cluster singles and doubles energy with N4 computational scaling using tensor hypercontraction (THC). The reduction in computational scaling by two orders is achieved by decomposing two electron repulsion integrals, doubles amplitudes and multipliers, as well as selected double intermediates to the THC format. Using the outlined strategy, we showcase that the THC pilot implementations retain numerical accuracy to within 1 kcal/mol relative to corresponding conventional and density fitting implementations, and we empirically verify the N4 scaling.",
author = "Hillers-Bendtsen, {Andreas Erbs} and Mikkelsen, {Kurt V.} and Martinez, {Todd J.}",
note = "Funding Information: A.E.H.-B. acknowledges generous financial support from the Ministry of Higher Education and Research, Denmark, which funded a stay with T.J.M. at Stanford University and SLAC National Accelerator Laboratory during which this research was conducted. T.J.M. acknowledges support from the AMOS program of the Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences and Biosciences Division. A.E.H.-B. and K.V.M. acknowledge financial support from the European Commission (grant no. 765739) and the Danish Council for Independent Research, DFF-0136-00081B. Publisher Copyright: {\textcopyright} 2024 American Chemical Society.",
year = "2024",
doi = "10.1021/acs.jctc.3c01038",
language = "English",
volume = "20",
pages = "1932--1943",
journal = "Journal of Chemical Theory and Computation",
issn = "1549-9618",
publisher = "American Chemical Society",
number = "5",

}

RIS

TY - JOUR

T1 - Tensor Hypercontraction of Cluster Perturbation Theory

T2 - Quartic Scaling Perturbation Series for the Coupled Cluster Singles and Doubles Ground-State Energies

AU - Hillers-Bendtsen, Andreas Erbs

AU - Mikkelsen, Kurt V.

AU - Martinez, Todd J.

N1 - Funding Information: A.E.H.-B. acknowledges generous financial support from the Ministry of Higher Education and Research, Denmark, which funded a stay with T.J.M. at Stanford University and SLAC National Accelerator Laboratory during which this research was conducted. T.J.M. acknowledges support from the AMOS program of the Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences and Biosciences Division. A.E.H.-B. and K.V.M. acknowledge financial support from the European Commission (grant no. 765739) and the Danish Council for Independent Research, DFF-0136-00081B. Publisher Copyright: © 2024 American Chemical Society.

PY - 2024

Y1 - 2024

N2 - Even though cluster perturbation theory has been shown to be a robust noniterative alternative to coupled cluster theory, it is still plagued by high order polynomial computational scaling and the storage of higher order tensors. We present a proof-of-concept strategy for implementing a cluster perturbation theory ground-state energy series for the coupled cluster singles and doubles energy with N4 computational scaling using tensor hypercontraction (THC). The reduction in computational scaling by two orders is achieved by decomposing two electron repulsion integrals, doubles amplitudes and multipliers, as well as selected double intermediates to the THC format. Using the outlined strategy, we showcase that the THC pilot implementations retain numerical accuracy to within 1 kcal/mol relative to corresponding conventional and density fitting implementations, and we empirically verify the N4 scaling.

AB - Even though cluster perturbation theory has been shown to be a robust noniterative alternative to coupled cluster theory, it is still plagued by high order polynomial computational scaling and the storage of higher order tensors. We present a proof-of-concept strategy for implementing a cluster perturbation theory ground-state energy series for the coupled cluster singles and doubles energy with N4 computational scaling using tensor hypercontraction (THC). The reduction in computational scaling by two orders is achieved by decomposing two electron repulsion integrals, doubles amplitudes and multipliers, as well as selected double intermediates to the THC format. Using the outlined strategy, we showcase that the THC pilot implementations retain numerical accuracy to within 1 kcal/mol relative to corresponding conventional and density fitting implementations, and we empirically verify the N4 scaling.

U2 - 10.1021/acs.jctc.3c01038

DO - 10.1021/acs.jctc.3c01038

M3 - Journal article

C2 - 38380846

AN - SCOPUS:85186069241

VL - 20

SP - 1932

EP - 1943

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

SN - 1549-9618

IS - 5

ER -

ID: 385512993