Variational determination of ground and excited-state two-electron reduced density matrices in the doubly occupied configuration space : A dispersion operator approach
| Autor: | Pablo Capuzzi, Gustavo E. Massaccesi, Ofelia Beatriz Oña, Alicia Torre, Jorge Dukelsky, Luis Lain, Diego Ricardo Alcoba, Alvaro Rubio-García, Elías Ríos |
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| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Physics
010304 chemical physics Operator (physics) dispersion operator technique General Physics and Astronomy Física two-particle reduced density matrix Electron Configuration interaction 010402 general chemistry Space (mathematics) 01 natural sciences 0104 chemical sciences Pairing Quantum mechanics Excited state 0103 physical sciences Dispersion (optics) Configuration space Physical and Theoretical Chemistry Ciencias Exactas |
| Zdroj: | SEDICI (UNLP) Universidad Nacional de La Plata instacron:UNLP |
| Popis: | 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. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas |
| Databáze: | OpenAIRE |
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