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
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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
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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
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Volumen: | 593
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Página de inicio: | 35
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Página de fin: | 39
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DOI: |
http://dx.doi.org/10.1016/j.cplett.2013.12.071 |
Título revista: | Chemical Physics Letters
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Título revista abreviado: | Chem. Phys. Lett.
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ISSN: | 00092614
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CODEN: | CHPLB
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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