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Abstract:

In this work, we propose a partitioning of the first-order reduced density matrix corresponding to an N-electron system into first-order reduced density matrices associated with regions defined in the real space (regional matrices). The treatment is based on an isopycnic orbital localization transformation that provides regional matrices that are diagonalized by identical localized orbitals, having many attributes associated with chemical concepts (appropriate localization in space, high transferability, etc.). Although the obtained numerical values are similar to those arising from previous studies, their interpretation is more rigorous and the computational cost is much lower. © 2006 American Chemical Society.

Registro:

Documento: Artículo
Título:Decomposition of the first-order reduced density matrix: An isopycnic localization treatment
Autor:Alcoba, D.R.; Bochicchio, R.C.; Torre, A.; Lain, L.
Filiación:Departamento de Física, Universidad de Buenos Aires, Ciudad Universitaria, 1428, Buenos Aires, Argentina
Departamento de Química Física, Facultad de Ciencias, Universidad Del País Masco, Apdo. 644, E-48080, Bilbao, Spain
Palabras clave:Computational methods; Decomposition; Mathematical transformations; Phase transitions; Real time systems; Stiffness matrix; High transferability; Identical localized orbitals; Localization in space; Reduced density matrices; Electrons
Año:2006
Volumen:110
Número:29
Página de inicio:9254
Página de fin:9260
DOI: http://dx.doi.org/10.1021/jp060593l
Título revista:Journal of Physical Chemistry A
Título revista abreviado:J Phys Chem A
ISSN:10895639
CODEN:JPCAF
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v110_n29_p9254_Alcoba

Referencias:

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Citas:

---------- APA ----------
Alcoba, D.R., Bochicchio, R.C., Torre, A. & Lain, L. (2006) . Decomposition of the first-order reduced density matrix: An isopycnic localization treatment. Journal of Physical Chemistry A, 110(29), 9254-9260.
http://dx.doi.org/10.1021/jp060593l
---------- CHICAGO ----------
Alcoba, D.R., Bochicchio, R.C., Torre, A., Lain, L. "Decomposition of the first-order reduced density matrix: An isopycnic localization treatment" . Journal of Physical Chemistry A 110, no. 29 (2006) : 9254-9260.
http://dx.doi.org/10.1021/jp060593l
---------- MLA ----------
Alcoba, D.R., Bochicchio, R.C., Torre, A., Lain, L. "Decomposition of the first-order reduced density matrix: An isopycnic localization treatment" . Journal of Physical Chemistry A, vol. 110, no. 29, 2006, pp. 9254-9260.
http://dx.doi.org/10.1021/jp060593l
---------- VANCOUVER ----------
Alcoba, D.R., Bochicchio, R.C., Torre, A., Lain, L. Decomposition of the first-order reduced density matrix: An isopycnic localization treatment. J Phys Chem A. 2006;110(29):9254-9260.
http://dx.doi.org/10.1021/jp060593l