Artículo
Bochicchio, R.C.; Torre, A.; Lain, L. "Correlated holes and their relationships with reduced density matrices and cumulants" (2005) Journal of Chemical Physics. 122(8)
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Abstract:
This paper describes a matrix formulation for the correlated hole theory within the framework of the domain-averaged model in many electron systems (atoms, molecules, condensed matter, etc.). General relationships between this quantity and one-particle reduced density matrices for any independent particle or correlated state functions are presented. This formulation turns out to be suitable for computational purposes due to the straightforward introduction of cumulants of two-particle reduced density matrices within the quantum field structure. Numerical calculations in selected simple molecular systems have been performed in order to determine preliminary correlated values for such a quantity.
Registro:
| Documento: | Artículo |
| Título: | Correlated holes and their relationships with reduced density matrices and cumulants |
| Autor: | Bochicchio, R.C.; Torre, A.; Lain, L. |
| Filiación: | Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires, Argentina Departamento de Química Física, Facultad de Ciencias, Universidad Del País Vasco, Apartado Postal 644, E-48080 Bilbao, Spain |
| Palabras clave: | Condensed matter; Cumulants; Molecular systems; Quantum fields; Computational methods; Correlation methods; Electrons; Functions; Mathematical models; Matrix algebra; Quantum theory; Molecular physics |
| Año: | 2005 |
| Volumen: | 122 |
| Número: | 8 |
| DOI: | http://dx.doi.org/10.1063/1.1851976 |
| Título revista: | Journal of Chemical Physics |
| Título revista abreviado: | J Chem Phys |
| ISSN: | 00219606 |
| CODEN: | JCPSA |
| PDF: | https://bibliotecadigital.exactas.uba.ar/download/paper/paper_00219606_v122_n8_p_Bochicchio.pdf |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v122_n8_p_Bochicchio |
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Citas:
---------- APA ----------
Bochicchio, R.C., Torre, A. & Lain, L. (2005) . Correlated holes and their relationships with reduced density matrices and cumulants. Journal of Chemical Physics, 122(8).http://dx.doi.org/10.1063/1.1851976
---------- CHICAGO ----------
Bochicchio, R.C., Torre, A., Lain, L. "Correlated holes and their relationships with reduced density matrices and cumulants" . Journal of Chemical Physics 122, no. 8 (2005).http://dx.doi.org/10.1063/1.1851976
---------- MLA ----------
Bochicchio, R.C., Torre, A., Lain, L. "Correlated holes and their relationships with reduced density matrices and cumulants" . Journal of Chemical Physics, vol. 122, no. 8, 2005.http://dx.doi.org/10.1063/1.1851976
---------- VANCOUVER ----------
Bochicchio, R.C., Torre, A., Lain, L. Correlated holes and their relationships with reduced density matrices and cumulants. J Chem Phys. 2005;122(8).http://dx.doi.org/10.1063/1.1851976
