Kinetic energy decomposition scheme based on information theory

Authors

  • Yutaka Imamura,

    Corresponding author
    1. Research Institute for Science and Engineering, Waseda University, Tokyo, Japan
    • E-mail: nakai@waseda.jp Present address: Advanced Institute for Computational Science, RIKEN, Kobe, Hyogo 650-0047, Japan.

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  • Jun Suzuki,

    1. Department of Chemistry and Biochemistry School of Advanced Science and Engineering, Waseda University, Tokyo, Japan
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  • Hiromi Nakai

    Corresponding author
    1. Research Institute for Science and Engineering, Waseda University, Tokyo, Japan
    2. Department of Chemistry and Biochemistry School of Advanced Science and Engineering, Waseda University, Tokyo, Japan
    3. CREST, Japan Science and Technology Agency, Tokyo, Japan
    4. ESICB, Kyoto University, Kyoto, Japan
    • E-mail: nakai@waseda.jp Present address: Advanced Institute for Computational Science, RIKEN, Kobe, Hyogo 650-0047, Japan.

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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.

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