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Valdemoro, C.; Alcoba, D.R.; Tel, L.M.; Paérez-Romero, E. "Some theoretical questions about the G-particle-hole hypervirial equation" (2011) International Journal of Quantum Chemistry. 111(2):245-255
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Abstract:

By applying a matrix contracting mapping, involving the G-particle-hole operator, to the matrix representation of the N-electron density hypervirial equation, one obtains the G-particle-hole hypervirial (GHV) equation (Alcoba, et al., Int J Quant Chem 2009, 109, 3178). This equation may be solved by exploiting the stationary property of the hypervirials (Hirschfelder, J Chem Phys 1960, 33, 1462; Fernández and Castro, Hypervirial Theorems., Lecture Notes in Chemistry Series 43, 1987) and by following the general lines of Mazziotti's approach for solving the anti-Hermitian contracted Schrödinger equation (Mazziotti, Phys Rev Lett 2006, 97, 143002), which can be identified with the second-order density hypervirial equation. The accuracy of the results obtained with this method when studying the ground-state of a set of atoms and molecules was excellent when compared with the equivalent full configuration interaction (FCI) quantities. Here, we analyze two open questions: under what conditions the solution of the GHV equation corresponds to a Hamiltonian eigenstate, and the possibility of extending the field of application of this methodology to the study of excited and multiconfigurational states. A brief account of the main difficulties that arise when studying this type of states is described. © 2010 Wiley Periodicals, Inc.

Registro:

Documento: Artículo
Título:Some theoretical questions about the G-particle-hole hypervirial equation
Autor:Valdemoro, C.; Alcoba, D.R.; Tel, L.M.; Paérez-Romero, E.
Filiación:Instituto de Física Fundamental, Consejo Superior de Investigaciones Científicas, Serrano 123, 28006 Madrid, Spain
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Departamento de Química Física, Facultad de Ciencias Químicas, Universidad de Salamanca, 37008 Salamanca, Spain
Palabras clave:contracted Schrödinger equation; correlation matrix; electronic correlation effects; G-particle-hole matrix; reduced density matrix; Correlation matrix; Dinger equation; Electronic correlation effects; matrix; Reduced-density matrix; Correlation detectors; Hamiltonians; Mathematical operators; Quantum theory; Equations of state
Año:2011
Volumen:111
Número:2
Página de inicio:245
Página de fin:255
DOI: http://dx.doi.org/10.1002/qua.22678
Título revista:International Journal of Quantum Chemistry
Título revista abreviado:Int J Quantum Chem
ISSN:00207608
CODEN:IJQCB
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v111_n2_p245_Valdemoro

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Citas:

---------- APA ----------
Valdemoro, C., Alcoba, D.R., Tel, L.M. & Paérez-Romero, E. (2011) . Some theoretical questions about the G-particle-hole hypervirial equation. International Journal of Quantum Chemistry, 111(2), 245-255.
http://dx.doi.org/10.1002/qua.22678
---------- CHICAGO ----------
Valdemoro, C., Alcoba, D.R., Tel, L.M., Paérez-Romero, E. "Some theoretical questions about the G-particle-hole hypervirial equation" . International Journal of Quantum Chemistry 111, no. 2 (2011) : 245-255.
http://dx.doi.org/10.1002/qua.22678
---------- MLA ----------
Valdemoro, C., Alcoba, D.R., Tel, L.M., Paérez-Romero, E. "Some theoretical questions about the G-particle-hole hypervirial equation" . International Journal of Quantum Chemistry, vol. 111, no. 2, 2011, pp. 245-255.
http://dx.doi.org/10.1002/qua.22678
---------- VANCOUVER ----------
Valdemoro, C., Alcoba, D.R., Tel, L.M., Paérez-Romero, E. Some theoretical questions about the G-particle-hole hypervirial equation. Int J Quantum Chem. 2011;111(2):245-255.
http://dx.doi.org/10.1002/qua.22678