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
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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
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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
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Volumen: | 110
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Número: | 29
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Página de inicio: | 9254
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Página de fin: | 9260
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DOI: |
http://dx.doi.org/10.1021/jp060593l |
Título revista: | Journal of Physical Chemistry A
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Título revista abreviado: | J Phys Chem A
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ISSN: | 10895639
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CODEN: | JPCAF
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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