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Abstract:

The calculations carried out with the G-particle-hole hypervirial equation (GHV) method for a set of ground-states dominated by a single determinant of electronic systems have yielded highly-accurate results when compared to the equivalent full configuration interaction (FCI) quantities [26,28,30]. However, the results obtained when calculating states dominated by several determinants were not satisfactory. This problem is common to other contracted equations methodologies. The reason for this apparent shortcoming is that in these cases the existing algorithms yield inaccurate approximations for the 3-body correlation matrices involved in the contracted equations. Here, we propose a new set of algorithms for constructing the 3-order correlation matrix in terms of the 2-order one when a singlet zero-order wave-function is formed by a single configuration state function (CSF) composed of two equally weighed Slater determinants. This type of correlated states are of great general interest but in particular in spectroscopy and quantum information. The results obtained are very satisfactory. © 2012 Elsevier B.V.

Registro:

Documento: Artículo
Título:A new approach to construct the three-body correlation matrices for correlated excited states
Autor:Alcoba, D.R.; Valdemoro, C.; Tel, L.M.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires and Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Instituto de Física Fundamental, Consejo Superior de Investigaciones Científicas, Serrano 123, 28006 Madrid, Spain
Departamento de Química Física, Facultad de Ciencias Químicas, Universidad de Salamanca, 37008 Salamanca, Spain
Palabras clave:Correlation matrix; Electronic correlation effects; G-particle-hole matrix; Hypervirial of the G-particle-hole matrix; Quantum information; Reduced density matrix
Año:2013
Volumen:1003
Página de inicio:55
Página de fin:61
DOI: http://dx.doi.org/10.1016/j.comptc.2012.09.021
Título revista:Computational and Theoretical Chemistry
Título revista abreviado:Comput. Theor. Chem.
ISSN:2210271X
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_2210271X_v1003_n_p55_Alcoba

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Citas:

---------- APA ----------
Alcoba, D.R., Valdemoro, C. & Tel, L.M. (2013) . A new approach to construct the three-body correlation matrices for correlated excited states. Computational and Theoretical Chemistry, 1003, 55-61.
http://dx.doi.org/10.1016/j.comptc.2012.09.021
---------- CHICAGO ----------
Alcoba, D.R., Valdemoro, C., Tel, L.M. "A new approach to construct the three-body correlation matrices for correlated excited states" . Computational and Theoretical Chemistry 1003 (2013) : 55-61.
http://dx.doi.org/10.1016/j.comptc.2012.09.021
---------- MLA ----------
Alcoba, D.R., Valdemoro, C., Tel, L.M. "A new approach to construct the three-body correlation matrices for correlated excited states" . Computational and Theoretical Chemistry, vol. 1003, 2013, pp. 55-61.
http://dx.doi.org/10.1016/j.comptc.2012.09.021
---------- VANCOUVER ----------
Alcoba, D.R., Valdemoro, C., Tel, L.M. A new approach to construct the three-body correlation matrices for correlated excited states. Comput. Theor. Chem. 2013;1003:55-61.
http://dx.doi.org/10.1016/j.comptc.2012.09.021