Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N-representability conditions

This work proposes the variational determination of two-electron reduced density matrices corresponding to the ground state of N-electron systems within the doubly occupied-configuration-interaction methodology. The P, Q, and G two-index N-representability conditions have been extended to the T1 and...

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Detalles Bibliográficos
Autores principales: Alcoba, Diego Ricardo, Torre, Alicia, Lain, Luis, Massaccesi, Gustavo Ernesto, Oña, Ofelia Beatriz, Honoré, Eduardo Misael, Poelmans, Ward, Van Neck, Dimitri, Bultinck, Patrick, De Baerdemacker, Stijn
Formato: Articulo
Lenguaje:Inglés
Publicado: 2018
Materias:
Ciencias Exactas
Física
Química
density-matrix
Variational methods
configuration interaction
DOCI
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/104561
http://hdl.handle.net/11336/96762
https://aip.scitation.org/doi/10.1063/1.5008811
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-104561
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
Química
density-matrix
Variational methods
configuration interaction
DOCI
spellingShingle Ciencias Exactas
Física
Química
density-matrix
Variational methods
configuration interaction
DOCI
Alcoba, Diego Ricardo
Torre, Alicia
Lain, Luis
Massaccesi, Gustavo Ernesto
Oña, Ofelia Beatriz
Honoré, Eduardo Misael
Poelmans, Ward
Van Neck, Dimitri
Bultinck, Patrick
De Baerdemacker, Stijn
Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N-representability conditions
topic_facet Ciencias Exactas
Física
Química
density-matrix
Variational methods
configuration interaction
DOCI
description This work proposes the variational determination of two-electron reduced density matrices corresponding to the ground state of N-electron systems within the doubly occupied-configuration-interaction methodology. The P, Q, and G two-index N-representability conditions have been extended to the T1 and T2 (T2′) three-index ones and the resulting optimization problem has been addressed using a standard semidefinite program. We report results obtained from the doubly occupied-configuration-interaction method, from the two-index constraint variational procedure and from the two- and three-index constraint variational treatment. The discussion of these results along with a study of the computational cost demanded shows the usefulness of our proposal.
format Articulo
Articulo
author Alcoba, Diego Ricardo
Torre, Alicia
Lain, Luis
Massaccesi, Gustavo Ernesto
Oña, Ofelia Beatriz
Honoré, Eduardo Misael
Poelmans, Ward
Van Neck, Dimitri
Bultinck, Patrick
De Baerdemacker, Stijn
author_facet Alcoba, Diego Ricardo
Torre, Alicia
Lain, Luis
Massaccesi, Gustavo Ernesto
Oña, Ofelia Beatriz
Honoré, Eduardo Misael
Poelmans, Ward
Van Neck, Dimitri
Bultinck, Patrick
De Baerdemacker, Stijn
author_sort Alcoba, Diego Ricardo
title Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N-representability conditions
title_short Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N-representability conditions
title_full Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N-representability conditions
title_fullStr Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N-representability conditions
title_full_unstemmed Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N-representability conditions
title_sort direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: the influence of three-index n-representability conditions
publishDate 2018
url http://sedici.unlp.edu.ar/handle/10915/104561
http://hdl.handle.net/11336/96762
https://aip.scitation.org/doi/10.1063/1.5008811
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