Kinetic energy decomposition scheme based on information theory

Yutaka Imamura, Jun Suzuki, Hiromi Nakai

    Research output: Contribution to journalArticle

    Abstract

    We proposed a novel kinetic energy decomposition analysis based on information theory. Since the Hirshfeld partitioning for electron densities can be formulated in terms of Kullback-Leibler information deficiency in information theory, a similar partitioning for kinetic energy densities was newly proposed. The numerical assessments confirm that the current kinetic energy decomposition scheme provides reasonable chemical pictures for ionic and covalent molecules, and can also estimate atomic energies using a correction with viral ratios. A novel kinetic energy decomposition analysis based on information theory is proposed. The numerical assessments confirm that the current kinetic energy decomposition scheme provides reasonable chemical pictures for ionic and covalent molecules. It can also estimate atomic energies using a correction with viral ratios.

    Original languageEnglish
    Pages (from-to)2787-2795
    Number of pages9
    JournalJournal of Computational Chemistry
    Volume34
    Issue number32
    DOIs
    Publication statusPublished - 2013 Dec 15

    Fingerprint

    Information theory
    Information Theory
    Kinetic energy
    Decomposition
    Decompose
    Nuclear energy
    Partitioning
    Molecules
    Kullback-Leibler Information
    Energy
    Energy Density
    Estimate
    Carrier concentration
    Electron

    Keywords

    • energy decomposition
    • Hirshfeld partitioning
    • kinetic energy density
    • Kullback-Leibler information deficiency
    • virial ratio
    • Weizäcker partitioning

    ASJC Scopus subject areas

    • Chemistry(all)
    • Computational Mathematics

    Cite this

    Kinetic energy decomposition scheme based on information theory. / Imamura, Yutaka; Suzuki, Jun; Nakai, Hiromi.

    In: Journal of Computational Chemistry, Vol. 34, No. 32, 15.12.2013, p. 2787-2795.

    Research output: Contribution to journalArticle

    Imamura, Yutaka ; Suzuki, Jun ; Nakai, Hiromi. / Kinetic energy decomposition scheme based on information theory. In: Journal of Computational Chemistry. 2013 ; Vol. 34, No. 32. pp. 2787-2795.
    @article{93f278f7c7714408a8db881047eca1d6,
    title = "Kinetic energy decomposition scheme based on information theory",
    abstract = "We proposed a novel kinetic energy decomposition analysis based on information theory. Since the Hirshfeld partitioning for electron densities can be formulated in terms of Kullback-Leibler information deficiency in information theory, a similar partitioning for kinetic energy densities was newly proposed. The numerical assessments confirm that the current kinetic energy decomposition scheme provides reasonable chemical pictures for ionic and covalent molecules, and can also estimate atomic energies using a correction with viral ratios. A novel kinetic energy decomposition analysis based on information theory is proposed. The numerical assessments confirm that the current kinetic energy decomposition scheme provides reasonable chemical pictures for ionic and covalent molecules. It can also estimate atomic energies using a correction with viral ratios.",
    keywords = "energy decomposition, Hirshfeld partitioning, kinetic energy density, Kullback-Leibler information deficiency, virial ratio, Weiz{\"a}cker partitioning",
    author = "Yutaka Imamura and Jun Suzuki and Hiromi Nakai",
    year = "2013",
    month = "12",
    day = "15",
    doi = "10.1002/jcc.23457",
    language = "English",
    volume = "34",
    pages = "2787--2795",
    journal = "Journal of Computational Chemistry",
    issn = "0192-8651",
    publisher = "John Wiley and Sons Inc.",
    number = "32",

    }

    TY - JOUR

    T1 - Kinetic energy decomposition scheme based on information theory

    AU - Imamura, Yutaka

    AU - Suzuki, Jun

    AU - Nakai, Hiromi

    PY - 2013/12/15

    Y1 - 2013/12/15

    N2 - We proposed a novel kinetic energy decomposition analysis based on information theory. Since the Hirshfeld partitioning for electron densities can be formulated in terms of Kullback-Leibler information deficiency in information theory, a similar partitioning for kinetic energy densities was newly proposed. The numerical assessments confirm that the current kinetic energy decomposition scheme provides reasonable chemical pictures for ionic and covalent molecules, and can also estimate atomic energies using a correction with viral ratios. A novel kinetic energy decomposition analysis based on information theory is proposed. The numerical assessments confirm that the current kinetic energy decomposition scheme provides reasonable chemical pictures for ionic and covalent molecules. It can also estimate atomic energies using a correction with viral ratios.

    AB - We proposed a novel kinetic energy decomposition analysis based on information theory. Since the Hirshfeld partitioning for electron densities can be formulated in terms of Kullback-Leibler information deficiency in information theory, a similar partitioning for kinetic energy densities was newly proposed. The numerical assessments confirm that the current kinetic energy decomposition scheme provides reasonable chemical pictures for ionic and covalent molecules, and can also estimate atomic energies using a correction with viral ratios. A novel kinetic energy decomposition analysis based on information theory is proposed. The numerical assessments confirm that the current kinetic energy decomposition scheme provides reasonable chemical pictures for ionic and covalent molecules. It can also estimate atomic energies using a correction with viral ratios.

    KW - energy decomposition

    KW - Hirshfeld partitioning

    KW - kinetic energy density

    KW - Kullback-Leibler information deficiency

    KW - virial ratio

    KW - Weizäcker partitioning

    UR - http://www.scopus.com/inward/record.url?scp=84887045033&partnerID=8YFLogxK

    UR - http://www.scopus.com/inward/citedby.url?scp=84887045033&partnerID=8YFLogxK

    U2 - 10.1002/jcc.23457

    DO - 10.1002/jcc.23457

    M3 - Article

    VL - 34

    SP - 2787

    EP - 2795

    JO - Journal of Computational Chemistry

    JF - Journal of Computational Chemistry

    SN - 0192-8651

    IS - 32

    ER -