Variational determination of ground and excited-state two-electron reduced density matrices in the doubly occupied configuration space: A dispersion operator approach

This work implements a variational determination of the elements of two-electron reduced density matrices corresponding to the ground and excited states of N-electron interacting systems based on the dispersion operator technique. The procedure extends the previously reported proposal [Nakata et al....

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Veröffentlicht in:The Journal of chemical physics 2021-06, Vol.154 (22), p.224104-224104
Hauptverfasser: Alcoba, Diego R., Oña, Ofelia B., Lain, Luis, Torre, Alicia, Capuzzi, Pablo, Massaccesi, Gustavo E., Ríos, Elías, Rubio-García, Alvaro, Dukelsky, Jorge
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Sprache:eng
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Zusammenfassung:This work implements a variational determination of the elements of two-electron reduced density matrices corresponding to the ground and excited states of N-electron interacting systems based on the dispersion operator technique. The procedure extends the previously reported proposal [Nakata et al., J. Chem. Phys. 125, 244109 (2006)] to two-particle interaction Hamiltonians and N-representability conditions for the two-, three-, and four-particle reduced density matrices in the doubly occupied configuration interaction space. The treatment has been applied to describe electronic spectra using two benchmark exactly solvable pairing models: reduced Bardeen–Cooper–Schrieffer and Richardson–Gaudin–Kitaev Hamiltonians. The dispersion operator combined with N-representability conditions up to the four-particle reduced density matrices provides excellent results.
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0051793