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

Miranda-Quintana, Ramón A.; Rial, Diego

doi:10.1063/1.4832495

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

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Abstract

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.

Authors:

Miranda-Quintana, Ramón A. ^[1]; Rial, Diego ^[2]

Laboratory of Computational and Theoretical Chemistry, Faculty of Chemistry, University of Havana, Zapata e G y Mazón, 10400 Havana (Cuba)
Departamento de Matemática, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires and IMAS, CONICET, Ciudad Universitaria, 1428 Buenos Aires (Argentina)

Publication Date:: Thu Nov 21 00:00:00 EST 2013

OSTI Identifier:: 22251400

Resource Type:: Journal Article

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 139; Journal Issue: 19; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606

Country of Publication:: United States

Language:: English

Subject:: 97 MATHEMATICAL METHODS AND COMPUTING; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DENSITY MATRIX; DISTRIBUTION; ELECTRONS

Citation Formats


                    Bochicchio, Roberto C., E-mail: rboc@df.uba.ar, Miranda-Quintana, Ramón A., and Rial, Diego. Communication: Reduced density matrices in molecular systems: Grand-canonical electron states.  United States: N. p., 2013. 
        Web.  doi:10.1063/1.4832495.

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                    Bochicchio, Roberto C., E-mail: rboc@df.uba.ar, Miranda-Quintana, Ramón A., & Rial, Diego. Communication: Reduced density matrices in molecular systems: Grand-canonical electron states.  United States.  https://doi.org/10.1063/1.4832495

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                    Bochicchio, Roberto C., E-mail: rboc@df.uba.ar, Miranda-Quintana, Ramón A., and Rial, Diego. 2013.  
        "Communication: Reduced density matrices in molecular systems: Grand-canonical electron states".  United States.  https://doi.org/10.1063/1.4832495.

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@article{osti_22251400,

  title        = {Communication: Reduced density matrices in molecular systems: Grand-canonical electron states},

  author       = {Bochicchio, Roberto C., E-mail: rboc@df.uba.ar and Miranda-Quintana, Ramón A. and Rial, Diego},

  abstractNote = {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.},

  doi          = {10.1063/1.4832495},

  url          = {https://www.osti.gov/biblio/22251400},
  journal      = {Journal of Chemical Physics},

  issn         = {0021-9606},

  number       = 19,

  volume       = 139,

  place        = {United States},

  year         = {Thu Nov 21 00:00:00 EST 2013},

  month        = {Thu Nov 21 00:00:00 EST 2013}

}

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