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Bivariational principle for an antisymmetrized...
Journal article

Bivariational principle for an antisymmetrized product of nonorthogonal geminals appropriate for strong electron correlation

Abstract

We develop a bivariational principle for an antisymmetric product of nonorthogonal geminals. Special cases reduce to the antisymmetric product of strongly-orthogonal geminals (APSG), the generalized valence bond-perfect pairing (GVB-PP), and the antisymmetrized geminal power (AGP) wavefunctions. The presented method employs wavefunctions of the same type as Richardson-Gaudin (RG) states, but which are not eigenvectors of a model Hamiltonian …

Authors

Johnson PA; Ayers PW; De Baerdemacker S; Limacher PA; Van Neck D

Journal

Computational and Theoretical Chemistry, Vol. 1212, ,

Publisher

Elsevier

Publication Date

June 2022

DOI

10.1016/j.comptc.2022.113718

ISSN

2210-271X