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....

Descripción completa

Detalles Bibliográficos
Autores principales: Alcoba, Diego Ricardo, Oña, Ofelia Beatriz, Lain, Luis, Torre, Alicia, Capuzzi, Pablo, Massaccesi, Gustavo E., Ríos, Elías Daniel, Rubio García, Álvaro, Dukelsky, Jorge
Formato: Articulo
Lenguaje:Inglés
Publicado: 2021
Materias:
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/132796
Aporte de:
id I19-R120-10915-132796
record_format dspace
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 AT alcobadiegoricardo variationaldeterminationofgroundandexcitedstatetwoelectronreduceddensitymatricesinthedoublyoccupiedconfigurationspaceadispersionoperatorapproach
AT onaofeliabeatriz variationaldeterminationofgroundandexcitedstatetwoelectronreduceddensitymatricesinthedoublyoccupiedconfigurationspaceadispersionoperatorapproach
AT lainluis variationaldeterminationofgroundandexcitedstatetwoelectronreduceddensitymatricesinthedoublyoccupiedconfigurationspaceadispersionoperatorapproach
AT torrealicia variationaldeterminationofgroundandexcitedstatetwoelectronreduceddensitymatricesinthedoublyoccupiedconfigurationspaceadispersionoperatorapproach
AT capuzzipablo variationaldeterminationofgroundandexcitedstatetwoelectronreduceddensitymatricesinthedoublyoccupiedconfigurationspaceadispersionoperatorapproach
AT massaccesigustavoe variationaldeterminationofgroundandexcitedstatetwoelectronreduceddensitymatricesinthedoublyoccupiedconfigurationspaceadispersionoperatorapproach
AT rioseliasdaniel variationaldeterminationofgroundandexcitedstatetwoelectronreduceddensitymatricesinthedoublyoccupiedconfigurationspaceadispersionoperatorapproach
AT rubiogarciaalvaro variationaldeterminationofgroundandexcitedstatetwoelectronreduceddensitymatricesinthedoublyoccupiedconfigurationspaceadispersionoperatorapproach
AT dukelskyjorge variationaldeterminationofgroundandexcitedstatetwoelectronreduceddensitymatricesinthedoublyoccupiedconfigurationspaceadispersionoperatorapproach
bdutipo_str Repositorios
_version_ 1764820454338461697