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Journal article

Strategies for extending geminal-based wavefunctions: Open shells and beyond

Abstract

We discuss some strategies for extending recent geminal-based methods to open-shells by replacing the geminal-creation operators with more general composite boson creation operators, and even creation operators that mix fermionic and bosonic components. We also discuss the utility of symmetry-breaking and restoration, but using a projective (not a variational) approach. Both strategies—either together or separately—give a pathway for extending geminals-based methods to open shells, while retaining the computational efficiency and conceptual simplicity of existing geminal product wavefunctions.

Authors

Johnson PA; Limacher PA; Kim TD; Richer M; Miranda-Quintana RA; Heidar-Zadeh F; Ayers PW; Bultinck P; De Baerdemacker S; Van Neck D

Journal

Computational and Theoretical Chemistry, Vol. 1116, , pp. 207–219

Publisher

Elsevier

Publication Date

September 15, 2017

DOI

10.1016/j.comptc.2017.05.010

ISSN

2210-271X

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