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Abstract:

The energy of a physical domain within a molecular system considered as a quantum open system is analyzed as a functional of the electron distribution dependence with the number of particles. Our attention is focused upon the constrained-search functionals of the electron density, the 1- and 2-reduced density matrices (1-, 2-RDMs) for grand-canonical states. It is shown that functionals of the 2-RDM depend on the number of particles if the ground state energy is not a convex function of them. © 2014 Elsevier B.V. All rights reserved.

Registro:

Documento: Artículo
Título:Energy dependence with the number of particles: Density and reduced density matrices functionals
Autor:Miranda-Quintana, R.A.; Bochicchio, R.C.
Filiación:Laboratory of Computational and Theoretical Chemistry, Faculty of Chemistry, University of Havana, Zapata e G y Mazón, 10400 Havana, Cuba
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires, Argentina
Palabras clave:Convex functions; Density matrix; Electron distributions; Energy dependence; Ground-state energies; Molecular systems; Physical domain; Quantum open systems; Functions; Quantum theory
Año:2014
Volumen:593
Página de inicio:35
Página de fin:39
DOI: http://dx.doi.org/10.1016/j.cplett.2013.12.071
Título revista:Chemical Physics Letters
Título revista abreviado:Chem. Phys. Lett.
ISSN:00092614
CODEN:CHPLB
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v593_n_p35_MirandaQuintana

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Citas:

---------- APA ----------
Miranda-Quintana, R.A. & Bochicchio, R.C. (2014) . Energy dependence with the number of particles: Density and reduced density matrices functionals. Chemical Physics Letters, 593, 35-39.
http://dx.doi.org/10.1016/j.cplett.2013.12.071
---------- CHICAGO ----------
Miranda-Quintana, R.A., Bochicchio, R.C. "Energy dependence with the number of particles: Density and reduced density matrices functionals" . Chemical Physics Letters 593 (2014) : 35-39.
http://dx.doi.org/10.1016/j.cplett.2013.12.071
---------- MLA ----------
Miranda-Quintana, R.A., Bochicchio, R.C. "Energy dependence with the number of particles: Density and reduced density matrices functionals" . Chemical Physics Letters, vol. 593, 2014, pp. 35-39.
http://dx.doi.org/10.1016/j.cplett.2013.12.071
---------- VANCOUVER ----------
Miranda-Quintana, R.A., Bochicchio, R.C. Energy dependence with the number of particles: Density and reduced density matrices functionals. Chem. Phys. Lett. 2014;593:35-39.
http://dx.doi.org/10.1016/j.cplett.2013.12.071