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Kinetic energy decomposition scheme based on information theory |
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| Authors: | Yutaka Imamura Jun Suzuki Hiromi Nakai |
| Affiliation: | 1. Research Institute for Science and Engineering, Waseda University, , Tokyo, 169–8555 Japan;2. Department of Chemistry and Biochemistry School of Advanced Science and Engineering, Waseda University, , Tokyo, 169–8555 Japan;3. CREST, Japan Science and Technology Agency, , Tokyo, 102‐0075 Japan;4. ESICB, Kyoto University, , Kyoto, 615–8520 Japan |
| 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. |
| Keywords: | energy decomposition • Kullback‐Leibler information deficiency Hirshfeld partitioning • Weizä cker partitioning • kinetic energy density • virial ratio |