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

Date
2017
Journal Title
Journal ISSN
Volume Title
Publisher
AIP Publishing
Abstract

Projected Hartree-Fockᅠtheoryᅠprovides an accurate description of many kinds of strong correlations but does not properly describe weakly correlated systems.ᅠCoupled clusterᅠtheory,ᅠin 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, we fill in the gaps in that earlier work. Further, we combine projected Hartree-Fock andᅠcoupled clusterᅠtheoryᅠin a variational formulation and show how the combination performs for the description of the Hubbard Hamiltonian and for several small molecular systems.

Description
Advisor
Degree
Type
Journal article
Keywords
Citation

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." The Journal of Chemistry Physics, 146, no. 18 (2017) AIP Publishing: http://dx.doi.org/10.1063/1.4983065.

Has part(s)
Forms part of
Rights
Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
Link to license
Citable link to this page