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

Authors
Miranda Quintana, Ramón A.; Bochicchio, Roberto Carlos
Publication Year
2014
Language
English
Format
article
Status
Published version
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.
Fil: Miranda Quintana, Ramón A.. Universidad de la Habana; Cuba
Fil: Bochicchio, Roberto Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Subject
DENSITY FUNCTIONALS
NON INTERGER NUMBER BOF PARTICLES
REDUCED DENSITY MATRICES
Física Atómica, Molecular y Química
Ciencias Físicas
CIENCIAS NATURALES Y EXACTAS
Access level
Restricted access
License
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repository
CONICET Digital (CONICET)
Institution
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identifier
oai:ri.conicet.gov.ar:11336/17926