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
Descripción
Sumario: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.

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