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