Projected HartreeFock theory as a polynomial of particlehole excitations and its combination with variational coupled cluster theory
Abstract
Projected HartreeFock 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 blackbox 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 spinprojected HartreeFock in a coupledclusterlike language. Here in this work, we fill in the gaps in that earlier work. Further, we combine projected HartreeFock 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:

 Rice Univ., Houston, TX (United States). Department of Chemistry
 Rice Univ., Houston, TX (United States). Department of Chemistry and Department of Physics and Astronomy
 Publication Date:
 Research Org.:
 Rice Univ., Houston, TX (United States). Department of Chemistry
 Sponsoring Org.:
 USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC22)
 OSTI Identifier:
 1465952
 Alternate Identifier(s):
 OSTI ID: 1361873
 Grant/Contract Number:
 SC0012575; FG0209ER16053; SC0001474
 Resource Type:
 Accepted Manuscript
 Journal Name:
 Journal of Chemical Physics
 Additional Journal Information:
 Journal Volume: 146; Journal Issue: 18; Journal ID: ISSN 00219606
 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 HartreeFock theory as a polynomial of particlehole excitations and its combination with variational coupled cluster theory. United States: N. p., 2017.
Web. doi:10.1063/1.4983065.
Qiu, Yiheng, Henderson, Thomas M., & Scuseria, Gustavo E. Projected HartreeFock theory as a polynomial of particlehole excitations and its combination with variational coupled cluster theory. United States. doi:10.1063/1.4983065.
Qiu, Yiheng, Henderson, Thomas M., and Scuseria, Gustavo E. Wed .
"Projected HartreeFock theory as a polynomial of particlehole excitations and its combination with variational coupled cluster theory". United States. doi:10.1063/1.4983065. https://www.osti.gov/servlets/purl/1465952.
@article{osti_1465952,
title = {Projected HartreeFock theory as a polynomial of particlehole excitations and its combination with variational coupled cluster theory},
author = {Qiu, Yiheng and Henderson, Thomas M. and Scuseria, Gustavo E.},
abstractNote = {Projected HartreeFock 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 blackbox 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 spinprojected HartreeFock in a coupledclusterlike language. Here in this work, we fill in the gaps in that earlier work. Further, we combine projected HartreeFock 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 = {2017},
month = {5}
}
Web of Science
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