Communication: Reduced density matrices in molecular systems: Grand-canonical electron states

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Grand-canonical like descriptions of many electron atomic and molecular open systems which are characterized by a non-integer number of electrons are presented. Their associated reduced density matrices (RDMs) are obtained by introducing the contracting mapping for this type of distributions. It is...

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Autores principales: Bochicchio, R.C., Miranda-Quintana, R.A., Rial, D.
Formato: Artículo publishedVersion
Lenguaje:Inglés
Publicado: 2013
Materias:
Chemical descriptors
Convexity properties
Density matrix
Many electron
Molecular systems
Number of electrons
Theoretical aspects
Physical chemistry
Physics
Quantum theory
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v139_n19_p_Bochicchio
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling paperaa:paper_00219606_v139_n19_p_Bochicchio2023-06-12T16:43:28Z Communication: Reduced density matrices in molecular systems: Grand-canonical electron states J Chem Phys 2013;139(19) Bochicchio, R.C. Miranda-Quintana, R.A. Rial, D. Chemical descriptors Convexity properties Density matrix Many electron Molecular systems Number of electrons Theoretical aspects Physical chemistry Physics Quantum theory Grand-canonical like descriptions of many electron atomic and molecular open systems which are characterized by a non-integer number of electrons are presented. Their associated reduced density matrices (RDMs) are obtained by introducing the contracting mapping for this type of distributions. It is shown that there is loss of information when connecting RDMs of different order by partial contractions. The energy convexity property of these systems simplifies the description. Consequently, this formulation opens the possibility to a new look for chemical descriptors such as chemical potential and reactivity among others. Examples are presented to discuss the theoretical aspects of this work. © 2013 AIP Publishing LLC. Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Rial, D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2013 info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion application/pdf eng info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v139_n19_p_Bochicchio
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
language Inglés
orig_language_str_mv eng
topic Chemical descriptors
Convexity properties
Density matrix
Many electron
Molecular systems
Number of electrons
Theoretical aspects
Physical chemistry
Physics
Quantum theory
spellingShingle Chemical descriptors
Convexity properties
Density matrix
Many electron
Molecular systems
Number of electrons
Theoretical aspects
Physical chemistry
Physics
Quantum theory
Bochicchio, R.C.
Miranda-Quintana, R.A.
Rial, D.
Communication: Reduced density matrices in molecular systems: Grand-canonical electron states
topic_facet Chemical descriptors
Convexity properties
Density matrix
Many electron
Molecular systems
Number of electrons
Theoretical aspects
Physical chemistry
Physics
Quantum theory
description Grand-canonical like descriptions of many electron atomic and molecular open systems which are characterized by a non-integer number of electrons are presented. Their associated reduced density matrices (RDMs) are obtained by introducing the contracting mapping for this type of distributions. It is shown that there is loss of information when connecting RDMs of different order by partial contractions. The energy convexity property of these systems simplifies the description. Consequently, this formulation opens the possibility to a new look for chemical descriptors such as chemical potential and reactivity among others. Examples are presented to discuss the theoretical aspects of this work. © 2013 AIP Publishing LLC.
format Artículo
Artículo
publishedVersion
author Bochicchio, R.C.
Miranda-Quintana, R.A.
Rial, D.
author_facet Bochicchio, R.C.
Miranda-Quintana, R.A.
Rial, D.
author_sort Bochicchio, R.C.
title Communication: Reduced density matrices in molecular systems: Grand-canonical electron states
title_short Communication: Reduced density matrices in molecular systems: Grand-canonical electron states
title_full Communication: Reduced density matrices in molecular systems: Grand-canonical electron states
title_fullStr Communication: Reduced density matrices in molecular systems: Grand-canonical electron states
title_full_unstemmed Communication: Reduced density matrices in molecular systems: Grand-canonical electron states
title_sort communication: reduced density matrices in molecular systems: grand-canonical electron states
publishDate 2013
url http://hdl.handle.net/20.500.12110/paper_00219606_v139_n19_p_Bochicchio
work_keys_str_mv AT bochicchiorc communicationreduceddensitymatricesinmolecularsystemsgrandcanonicalelectronstates
AT mirandaquintanara communicationreduceddensitymatricesinmolecularsystemsgrandcanonicalelectronstates
AT riald communicationreduceddensitymatricesinmolecularsystemsgrandcanonicalelectronstates
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