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Abstract:

Ground-state energies and two-particle reduced density matrices (2-RDMs) corresponding to N-particle systems are computed variationally within the doubly occupied configuration interaction (DOCI) space by constraining the 2-RDM to satisfy a complete set of three-particle N-representability conditions known as three-positivity conditions. These conditions are derived and implemented in the variational calculation of the 2-RDM with standard semidefinite programming algorithms. Ground state energies and 2-RDMs are computed for N2, CO, CN-, and NO+ molecules at both equilibrium and nonequilibrium geometries as well as for pairing models at different repulsive interaction strengths. The results from the full three-positivity conditions are compared with those from the exact DOCI method and with approximated 2-RDM variational ones obtained within two-positivity and two-positivity plus a subset of three-positivity conditions, as recently reported [D. R. Alcoba et al., J. Chem. Phys. 148, 024105 (2018) and A. Rubio-García et al., J. Chem. Theory Comput. 14, 4183 (2018)]. The accuracy of these numerical determinations and their low computational cost demonstrate the usefulness of the three-particle variational constraints within the DOCI framework. © 2018 Author(s).

Registro:

Documento: Artículo
Título:Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N -representability conditions
Autor:Alcoba, D.R.; Capuzzi, P.; Rubio-García, A.; Dukelsky, J.; Massaccesi, G.E.; Oña, O.B.; Torre, A.; Lain, L.
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
Instituto de Estructura de la Materia, CSIC, Serrano 123, Madrid, 28006, 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
Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad Del País Vasco, Apdo. 644, Bilbao, E-48080, Spain
Palabras clave:Computation theory; Matrix algebra; Quantum chemistry; Quantum theory; Variational techniques; Computational costs; Configuration interactions; Ground-state energies; Positivity conditions; Reduced-density matrix; Repulsive interactions; Semi-definite programming; Variational calculation; Ground state
Año:2018
Volumen:149
Número:19
DOI: http://dx.doi.org/10.1063/1.5056247
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_v149_n19_p_Alcoba

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Citas:

---------- APA ----------
Alcoba, D.R., Capuzzi, P., Rubio-García, A., Dukelsky, J., Massaccesi, G.E., Oña, O.B., Torre, A.,..., Lain, L. (2018) . Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N -representability conditions. Journal of Chemical Physics, 149(19).
http://dx.doi.org/10.1063/1.5056247
---------- CHICAGO ----------
Alcoba, D.R., Capuzzi, P., Rubio-García, A., Dukelsky, J., Massaccesi, G.E., Oña, O.B., et al. "Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N -representability conditions" . Journal of Chemical Physics 149, no. 19 (2018).
http://dx.doi.org/10.1063/1.5056247
---------- MLA ----------
Alcoba, D.R., Capuzzi, P., Rubio-García, A., Dukelsky, J., Massaccesi, G.E., Oña, O.B., et al. "Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N -representability conditions" . Journal of Chemical Physics, vol. 149, no. 19, 2018.
http://dx.doi.org/10.1063/1.5056247
---------- VANCOUVER ----------
Alcoba, D.R., Capuzzi, P., Rubio-García, A., Dukelsky, J., Massaccesi, G.E., Oña, O.B., et al. Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N -representability conditions. J Chem Phys. 2018;149(19).
http://dx.doi.org/10.1063/1.5056247