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

Qiu, Yiheng; Henderson, Thomas M.; Scuseria, Gustavo E.

doi:10.1063/1.4983065

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

Journal Article · Wed May 10 00:00:00 EDT 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4983065· OSTI ID:1465952

^[1]; ^[2]; Scuseria, Gustavo E. ^[2]

Rice Univ., Houston, TX (United States). Department of Chemistry; Department of Chemistry, Rice University, Houston, Texas 77005-1892, USA
Rice Univ., Houston, TX (United States). Department of Chemistry and Department of Physics and Astronomy

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.

View Accepted Manuscript (DOE)

Research Organization:: 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 Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0001474; SC0012575

OSTI ID:: 1465952

Alternate ID(s):: OSTI ID: 1361873

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 18 Vol. 146; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited By (5)

The practical implementation of Löwdin's method for spin projection Pons Viver, Miquel International Journal of Quantum Chemistry, Vol. 119, Issue 4 https://doi.org/10.1002/qua.25770	journal	November 2018
Projected coupled cluster theory Qiu, Yiheng; Henderson, Thomas M.; Zhao, Jinmo The Journal of Chemical Physics, Vol. 147, Issue 6 https://doi.org/10.1063/1.4991020	journal	August 2017
Orbital-invariant spin-extended approximate coupled-cluster for multi-reference systems Tsuchimochi, Takashi; Ten-no, Seiichiro L. The Journal of Chemical Physics, Vol. 149, Issue 4 https://doi.org/10.1063/1.5036542	journal	July 2018
Projected coupled cluster theory: Optimization of cluster amplitudes in the presence of symmetry projection Qiu, Yiheng; Henderson, Thomas M.; Zhao, Jinmo The Journal of Chemical Physics, Vol. 149, Issue 16 https://doi.org/10.1063/1.5053605	journal	October 2018
Polynomial-product states: A symmetry-projection-based factorization of the full coupled cluster wavefunction in terms of polynomials of double excitations Gomez, John A.; Henderson, Thomas M.; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 150, Issue 14 https://doi.org/10.1063/1.5085314	journal	April 2019

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