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....
Autores principales: | , , , , , , , , |
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Formato: | Articulo |
Lenguaje: | Inglés |
Publicado: |
2021
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Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/132796 |
Aporte de: |
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I19-R120-10915-132796 |
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institution |
Universidad Nacional de La Plata |
institution_str |
I-19 |
repository_str |
R-120 |
collection |
SEDICI (UNLP) |
language |
Inglés |
topic |
Ciencias Exactas Física two-particle reduced density matrix dispersion operator technique |
spellingShingle |
Ciencias Exactas Física two-particle reduced density matrix dispersion operator technique Alcoba, Diego Ricardo Oña, Ofelia Beatriz Lain, Luis Torre, Alicia Capuzzi, Pablo Massaccesi, Gustavo E. Ríos, Elías Daniel Rubio García, Álvaro Dukelsky, Jorge Variational determination of ground and excited-state two-electron reduced density matrices in the doubly occupied configuration space : A dispersion operator approach |
topic_facet |
Ciencias Exactas Física two-particle reduced density matrix dispersion operator technique |
description |
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. |
format |
Articulo Articulo |
author |
Alcoba, Diego Ricardo Oña, Ofelia Beatriz Lain, Luis Torre, Alicia Capuzzi, Pablo Massaccesi, Gustavo E. Ríos, Elías Daniel Rubio García, Álvaro Dukelsky, Jorge |
author_facet |
Alcoba, Diego Ricardo Oña, Ofelia Beatriz Lain, Luis Torre, Alicia Capuzzi, Pablo Massaccesi, Gustavo E. Ríos, Elías Daniel Rubio García, Álvaro Dukelsky, Jorge |
author_sort |
Alcoba, Diego Ricardo |
title |
Variational determination of ground and excited-state two-electron reduced density matrices in the doubly occupied configuration space : A dispersion operator approach |
title_short |
Variational determination of ground and excited-state two-electron reduced density matrices in the doubly occupied configuration space : A dispersion operator approach |
title_full |
Variational determination of ground and excited-state two-electron reduced density matrices in the doubly occupied configuration space : A dispersion operator approach |
title_fullStr |
Variational determination of ground and excited-state two-electron reduced density matrices in the doubly occupied configuration space : A dispersion operator approach |
title_full_unstemmed |
Variational determination of ground and excited-state two-electron reduced density matrices in the doubly occupied configuration space : A dispersion operator approach |
title_sort |
variational determination of ground and excited-state two-electron reduced density matrices in the doubly occupied configuration space : a dispersion operator approach |
publishDate |
2021 |
url |
http://sedici.unlp.edu.ar/handle/10915/132796 |
work_keys_str_mv |
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Repositorios |
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