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Mathematical aspects of the LCAO MO first order density function (1): atomic partition, metric structure and practical applications

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Partition of the first order density function within LCAO MO theory permits the definition of Mulliken and Minkowski metric spaces. The metric matrices obtained become useful to connect density atomic partition with quantum similarity measures, Mulliken populations, EHT, expectation values of Hermitian operators and the comparison of two density distributions.

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Authors and Affiliations

  1. Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281, B-9000, Gent, Belgium

    Ramon Carbó-Dorca

  2. Institut de Química Computacional, Universitat de Girona, Girona, 17071, Catalonia, Spain

    Ramon Carbó-Dorca

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  1. Ramon Carbó-Dorca
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Correspondence to Ramon Carbó-Dorca.

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Carbó-Dorca, R. Mathematical aspects of the LCAO MO first order density function (1): atomic partition, metric structure and practical applications. J Math Chem 43, 1076–1101 (2008). https://doi.org/10.1007/s10910-007-9244-8

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  • DOI: https://doi.org/10.1007/s10910-007-9244-8

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