Mostrar el registro sencillo del ítem
dc.contributor.author
Valdemoro, C.
dc.contributor.author
Alcoba, Diego Ricardo
dc.contributor.author
Tel, L. M.
dc.contributor.author
Pérez-Romero, E.
dc.date.available
2018-10-04T14:46:09Z
dc.date.issued
2009-04
dc.identifier.citation
Valdemoro, C.; Alcoba, Diego Ricardo; Tel, L. M.; Pérez-Romero, E.; Theoretical and applicative properties of the correlation and G-particle-hole matrices; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 109; 11; 4-2009; 2622-2638
dc.identifier.issn
0020-7608
dc.identifier.uri
http://hdl.handle.net/11336/61665
dc.description.abstract
We have recently (Valdemoro et al., Sixth International Congress of the International Society for Theoretical Chemical Physics, 2008; Alcoba et al., Int J Quantum Chem, in press) reported the form of the G-particle-hole hypervirial equation, which can be identified with the anti-Hermitian part of the correlation contracted Schrödinger equation (Alcoba, Phys Rev A, 2002, 65, 032519), as a tool to obtain the second-order reduced density matrix of an N-electron system without previous knowledge of the wave-function. The results which have been obtained when solving the G-particle-hole hypervirial equation with an iterative method also described in (Valdemoro et al., Sixth International Congress of the International Society for Theoretical Chemical Physics, 2008; Alcoba et al., Int J Quantum Chem, in press) have been highly accurate. The convergence of these test calculations has been very smooth, though rather slow. One of the factors which determines the performance of the method is the accuracy with which the 3-order correlation matrices (3-CM) involved in the calculations are approximated. It is, therefore, necessary to optimize to the utmost the construction algorithms of these 3-order matrices in terms of the 2-CM. In this article, the main theoretical features of the p-CM are described. Also, some aspects of the correlation contracted Schrödinger equation and of the G-particle-hole hypervirial equation are revisited. A new theorem, concerning the sufficiency of the hypervirial of the 3-order correlation operator to guarantee a correspondence between its solution and that of the Schrödinger equation, and some preliminary results concerning the constructing algorithms of the 3-CM in terms of the 2-CM, are reported in the second part of this article. © 2009 Wiley Periodicals, Inc.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
John Wiley & Sons Inc
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Correlation Matrix
dc.subject
G-Matrix
dc.subject
Reduced Density Matrix
dc.subject
Electronic Correlation Effects
dc.subject
Contracted Schrödinger Equation
dc.subject
Anti-Hermitian Contracted Schrödinger Equation
dc.subject
Hypervirial Of the G-Matrix
dc.subject.classification
Astronomía
dc.subject.classification
Ciencias Físicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Theoretical and applicative properties of the correlation and G-particle-hole matrices
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-10-03T17:29:01Z
dc.journal.volume
109
dc.journal.number
11
dc.journal.pagination
2622-2638
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Nueva York
dc.description.fil
Fil: Valdemoro, C.. Csic - Instituto de Matematicas y Fisica Fundamental; España
dc.description.fil
Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
dc.description.fil
Fil: Tel, L. M.. Universidad de Salamanca; España
dc.description.fil
Fil: Pérez-Romero, E.. Universidad de Salamanca; España
dc.journal.title
International Journal of Quantum Chemistry
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1002/qua.22042
Archivos asociados