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Abstract:

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. © 2018 Author(s).

Registro:

Documento: Artículo
Título: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
Autor:Alcoba, D.R.; Torre, A.; Lain, L.; Massaccesi, G.E.; Oña, O.B.; Honoré, E.M.; Poelmans, W.; Van Neck, D.; Bultinck, P.; De Baerdemacker, S.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Buenos Aires, 1428, Argentina
Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria, Buenos Aires, 1428, Argentina
Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad Del País, Vasco. Apdo. 644, Bilbao, E-48080, Spain
Departamento de Ciencias Exactas, Ciclo Básico Común, Universidad de Buenos Aires, Ciudad Universitaria, Buenos Aires, 1428, Argentina
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de la Plata, CCT la Plata, Consejo Nacional de Investigaciones Científicas y Técnicas, Diag. 113 y 64 (S/N), Sucursal 4, CC 16, La Plata, 1900, Argentina
Center for Molecular Modeling, Ghent University, Technologiepark 903, Zwijnaarde, B-9052, Belgium
Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281 (S3), Gent, 9000, Belgium
Palabras clave:Ground state; Matrix algebra; Optimization; Quantum theory; Wave functions; Computational costs; Configuration interaction method; Configuration interactions; Electron systems; Optimization problems; Reduced-density matrix; Semidefinite programs; Variational treatment; Quantum chemistry
Año:2018
Volumen:148
Número:2
DOI: http://dx.doi.org/10.1063/1.5008811
Título revista:Journal of Chemical Physics
Título revista abreviado:J Chem Phys
ISSN:00219606
CODEN:JCPSA
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v148_n2_p_Alcoba

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Citas:

---------- APA ----------
Alcoba, D.R., Torre, A., Lain, L., Massaccesi, G.E., Oña, O.B., Honoré, E.M., Poelmans, W.,..., De Baerdemacker, S. (2018) . 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. Journal of Chemical Physics, 148(2).
http://dx.doi.org/10.1063/1.5008811
---------- CHICAGO ----------
Alcoba, D.R., Torre, A., Lain, L., Massaccesi, G.E., Oña, O.B., Honoré, E.M., et al. "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" . Journal of Chemical Physics 148, no. 2 (2018).
http://dx.doi.org/10.1063/1.5008811
---------- MLA ----------
Alcoba, D.R., Torre, A., Lain, L., Massaccesi, G.E., Oña, O.B., Honoré, E.M., et al. "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" . Journal of Chemical Physics, vol. 148, no. 2, 2018.
http://dx.doi.org/10.1063/1.5008811
---------- VANCOUVER ----------
Alcoba, D.R., Torre, A., Lain, L., Massaccesi, G.E., Oña, O.B., Honoré, E.M., et al. 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. J Chem Phys. 2018;148(2).
http://dx.doi.org/10.1063/1.5008811