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.
authors.affiliation: Research Institute for Science and Engineering, Waseda University, Tokyo, 169-8555, Japan.
authors.forename: Yutaka
authors.initials: Y
authors.lastname: Imamura
authors.forename: Jun
authors.initials: J
authors.lastname: Suzuki
authors.forename: Hiromi
authors.initials: H
authors.lastname: Nakai
keywords: Hirshfeld partitioning • Weizäcker partitioning • kinetic energy density • virial ratio; energy decomposition • Kullback-Leibler information deficiency