Energy dependence with the number of particles: Density and reduced density matrices functionals

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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-reduc...

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Autores principales: Miranda-Quintana, R.A., Bochicchio, R.C.
Formato: JOUR
Materias:
Convex functions
Density matrix
Electron distributions
Energy dependence
Ground-state energies
Molecular systems
Physical domain
Quantum open systems
Functions
Quantum theory
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00092614_v593_n_p35_MirandaQuintana
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00092614_v593_n_p35_MirandaQuintana
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spelling todo:paper_00092614_v593_n_p35_MirandaQuintana2023-10-03T14:08:32Z Energy dependence with the number of particles: Density and reduced density matrices functionals Miranda-Quintana, R.A. Bochicchio, R.C. Convex functions Density matrix Electron distributions Energy dependence Ground-state energies Molecular systems Physical domain Quantum open systems Functions Quantum theory 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. Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00092614_v593_n_p35_MirandaQuintana
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Convex functions
Density matrix
Electron distributions
Energy dependence
Ground-state energies
Molecular systems
Physical domain
Quantum open systems
Functions
Quantum theory
spellingShingle Convex functions
Density matrix
Electron distributions
Energy dependence
Ground-state energies
Molecular systems
Physical domain
Quantum open systems
Functions
Quantum theory
Miranda-Quintana, R.A.
Bochicchio, R.C.
Energy dependence with the number of particles: Density and reduced density matrices functionals
topic_facet Convex functions
Density matrix
Electron distributions
Energy dependence
Ground-state energies
Molecular systems
Physical domain
Quantum open systems
Functions
Quantum theory
description 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.
format JOUR
author Miranda-Quintana, R.A.
Bochicchio, R.C.
author_facet Miranda-Quintana, R.A.
Bochicchio, R.C.
author_sort Miranda-Quintana, R.A.
title Energy dependence with the number of particles: Density and reduced density matrices functionals
title_short Energy dependence with the number of particles: Density and reduced density matrices functionals
title_full Energy dependence with the number of particles: Density and reduced density matrices functionals
title_fullStr Energy dependence with the number of particles: Density and reduced density matrices functionals
title_full_unstemmed Energy dependence with the number of particles: Density and reduced density matrices functionals
title_sort energy dependence with the number of particles: density and reduced density matrices functionals
url http://hdl.handle.net/20.500.12110/paper_00092614_v593_n_p35_MirandaQuintana
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AT bochicchiorc energydependencewiththenumberofparticlesdensityandreduceddensitymatricesfunctionals
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