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Title: Projected Hartree-Fock theory as a polynomial of particle-hole excitations and its combination with variational coupled cluster theory

Abstract

Projected Hartree-Fock theory provides an accurate description of many kinds of strong correlations but does not properly describe weakly correlated systems. Coupled cluster theory, in contrast, does the opposite. It therefore seems natural to combine the two so as to describe both strong and weak correlations with high accuracy in a relatively black-box manner. Combining the two approaches, however, is made more difficult by the fact that the two techniques are formulated very differently. In earlier work, we showed how to write spin-projected Hartree-Fock in a coupled-cluster-like language. Here in this work, we fill in the gaps in that earlier work. Further, we combine projected Hartree-Fock and coupled cluster theory in a variational formulation and show how the combination performs for the description of the Hubbard Hamiltonian and for several small molecular systems.

Authors:
ORCiD logo [1]; ORCiD logo [2];  [2]
+ Show Author Affiliations
  1. Rice Univ., Houston, TX (United States). Department of Chemistry
  2. Rice Univ., Houston, TX (United States). Department of Chemistry and Department of Physics and Astronomy
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Complex Materials from First Principles (CCM); Rice Univ., Houston, TX (United States). Department of Chemistry
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1465952
Alternate Identifier(s):
OSTI ID: 1361873
Grant/Contract Number:  
SC0012575; FG02-09ER16053; SC0001474
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 146; Journal Issue: 18; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Qiu, Yiheng, Henderson, Thomas M., and Scuseria, Gustavo E. Projected Hartree-Fock theory as a polynomial of particle-hole excitations and its combination with variational coupled cluster theory. United States: N. p., 2017. Web. doi:10.1063/1.4983065.
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Qiu, Yiheng, Henderson, Thomas M., & Scuseria, Gustavo E. Projected Hartree-Fock theory as a polynomial of particle-hole excitations and its combination with variational coupled cluster theory. United States. https://doi.org/10.1063/1.4983065
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Qiu, Yiheng, Henderson, Thomas M., and Scuseria, Gustavo E. Wed . "Projected Hartree-Fock theory as a polynomial of particle-hole excitations and its combination with variational coupled cluster theory". United States. https://doi.org/10.1063/1.4983065. https://www.osti.gov/servlets/purl/1465952.
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@article{osti_1465952,
title = {Projected Hartree-Fock theory as a polynomial of particle-hole excitations and its combination with variational coupled cluster theory},
author = {Qiu, Yiheng and Henderson, Thomas M. and Scuseria, Gustavo E.},
abstractNote = {Projected Hartree-Fock theory provides an accurate description of many kinds of strong correlations but does not properly describe weakly correlated systems. Coupled cluster theory, in contrast, does the opposite. It therefore seems natural to combine the two so as to describe both strong and weak correlations with high accuracy in a relatively black-box manner. Combining the two approaches, however, is made more difficult by the fact that the two techniques are formulated very differently. In earlier work, we showed how to write spin-projected Hartree-Fock in a coupled-cluster-like language. Here in this work, we fill in the gaps in that earlier work. Further, we combine projected Hartree-Fock and coupled cluster theory in a variational formulation and show how the combination performs for the description of the Hubbard Hamiltonian and for several small molecular systems.},
doi = {10.1063/1.4983065},
journal = {Journal of Chemical Physics},
number = 18,
volume = 146,
place = {United States},
year = {Wed May 10 00:00:00 EDT 2017},
month = {Wed May 10 00:00:00 EDT 2017}
}
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Journal Article:
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https://doi.org/10.1063/1.4983065
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Cited by: 20 works
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Works referenced in this record:

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journal, February 2017

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journal, September 2016

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    Works referencing / citing this record:

    The practical implementation of Löwdin's method for spin projection
    journal, November 2018

    • Pons Viver, Miquel
    • International Journal of Quantum Chemistry, Vol. 119, Issue 4
    • DOI: 10.1002/qua.25770

    Projected coupled cluster theory
    journal, August 2017

    • Qiu, Yiheng; Henderson, Thomas M.; Zhao, Jinmo
    • The Journal of Chemical Physics, Vol. 147, Issue 6
    • DOI: 10.1063/1.4991020

    Orbital-invariant spin-extended approximate coupled-cluster for multi-reference systems
    journal, July 2018

    • Tsuchimochi, Takashi; Ten-no, Seiichiro L.
    • The Journal of Chemical Physics, Vol. 149, Issue 4
    • DOI: 10.1063/1.5036542

    Projected coupled cluster theory: Optimization of cluster amplitudes in the presence of symmetry projection
    journal, October 2018

    • Qiu, Yiheng; Henderson, Thomas M.; Zhao, Jinmo
    • The Journal of Chemical Physics, Vol. 149, Issue 16
    • DOI: 10.1063/1.5053605

    Polynomial-product states: A symmetry-projection-based factorization of the full coupled cluster wavefunction in terms of polynomials of double excitations
    journal, April 2019

    • Gomez, John A.; Henderson, Thomas M.; Scuseria, Gustavo E.
    • The Journal of Chemical Physics, Vol. 150, Issue 14
    • DOI: 10.1063/1.5085314
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