Beyond a Richardson–Gaudin Mean-Field: Slater–Condon Rules and Perturbation Theory

Richardson–Gaudin states provide a basis of the Hilbert space for strongly correlated electrons. In this study, optimal expressions for the transition density matrix elements between Richardson–Gaudin states are obtained with a cost comparable with the corresponding reduced density matrix elements....

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Veröffentlicht in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2024-07, Vol.128 (29), p.6033-6045
1. Verfasser: Johnson, Paul A.
Format: Artikel
Sprache:eng
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Zusammenfassung:Richardson–Gaudin states provide a basis of the Hilbert space for strongly correlated electrons. In this study, optimal expressions for the transition density matrix elements between Richardson–Gaudin states are obtained with a cost comparable with the corresponding reduced density matrix elements. Analogues of the Slater–Condon rules are identified based on the number of near-zero singular values of the RG state overlap matrix. Finally, a perturbative approach is shown to be close in quality to a configuration interaction of Richardson–Gaudin states while being feasible to compute.
ISSN:1089-5639
1520-5215
1520-5215
DOI:10.1021/acs.jpca.4c02857