Year: 2019
Type: article
Abstract: The antisymmetrized geminal power (AGP) wave function has a long history and considerable conceptual appeal, but in many situations its accuracy is wanting. Here, we consider a form of configuration interaction (CI) based upon the AGP wave function and take advantage of its killing operators to construct an excitation manifold. Our geminal CI reduces to standard single-determinant-based CI in the limit in which AGP reduces to a single determinant. It substantially improves upon AGP in the reduced BCS Hamiltonian, which serves as a prototype for the kinds of strong pairing correlations relevant in Bardeen-Cooper-Schrieffer-style superconductivity. Moreover, our geminal CI naturally generalizes to add correlation to more general geminal-based wave functions than AGP.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.5116715
Authors: Thomas M. Henderson, Gustavo E. Scuseria
Institution: Rice University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W2954147111