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Abstract:

In this paper we report the results obtained when calculating the electronic structure of the H 4 molecular system within the framework of the G-particle-hole Hypervirial equation (GHV). This method determines directly the G-particle-hole matrix of the state considered without a previous knowledge of the wave-function. Our primary aim is to compare the GHV performance with that of other standard ab initio methods having as ultimate reference the FCI results, when the system considered is strongly correlated. © 2011 Elsevier B.V. All rights reserved.

Registro:

Documento: Artículo
Título:The H 4 model revisited within the framework of the G-particle-hole Hypervirial equation
Autor:Valdemoro, C.; Alcoba, D.R.; Oña, O.B.; Tel, L.M.; Pérez-Romero, E.; Oliva, J.M.
Filiación:Instituto de Matemáticas y Física Fundamental, Consejo Superior de Investigaciones Científicas, Serrano 123, 28006 Madrid, Spain
Departamento de Física, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Departamento de Química Física, Facultad de Ciencias Químicas, Universidad de Salamanca, 37008 Salamanca, Spain
Instituto de Química Física Rocasolano, Consejo Superior de Investigaciones Científicas, Serrano 119, 28006 Madrid, Spain
Palabras clave:Electron correlation; G-particle hole Hypervirial equation method; Hydrogen aggregates; Reduced density matrices theory
Año:2012
Volumen:399
Página de inicio:59
Página de fin:64
DOI: http://dx.doi.org/10.1016/j.chemphys.2011.06.025
Título revista:Chemical Physics
Título revista abreviado:Chem. Phys.
ISSN:03010104
CODEN:CMPHC
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03010104_v399_n_p59_Valdemoro

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Citas:

---------- APA ----------
Valdemoro, C., Alcoba, D.R., Oña, O.B., Tel, L.M., Pérez-Romero, E. & Oliva, J.M. (2012) . The H 4 model revisited within the framework of the G-particle-hole Hypervirial equation. Chemical Physics, 399, 59-64.
http://dx.doi.org/10.1016/j.chemphys.2011.06.025
---------- CHICAGO ----------
Valdemoro, C., Alcoba, D.R., Oña, O.B., Tel, L.M., Pérez-Romero, E., Oliva, J.M. "The H 4 model revisited within the framework of the G-particle-hole Hypervirial equation" . Chemical Physics 399 (2012) : 59-64.
http://dx.doi.org/10.1016/j.chemphys.2011.06.025
---------- MLA ----------
Valdemoro, C., Alcoba, D.R., Oña, O.B., Tel, L.M., Pérez-Romero, E., Oliva, J.M. "The H 4 model revisited within the framework of the G-particle-hole Hypervirial equation" . Chemical Physics, vol. 399, 2012, pp. 59-64.
http://dx.doi.org/10.1016/j.chemphys.2011.06.025
---------- VANCOUVER ----------
Valdemoro, C., Alcoba, D.R., Oña, O.B., Tel, L.M., Pérez-Romero, E., Oliva, J.M. The H 4 model revisited within the framework of the G-particle-hole Hypervirial equation. Chem. Phys. 2012;399:59-64.
http://dx.doi.org/10.1016/j.chemphys.2011.06.025