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Towards the Information-Theoretic Construction of an Orbital-Free Kinetic-Energy Functional

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Many-Electron Approaches in Physics, Chemistry and Mathematics

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Abstract

The connection between information theory and quantum mechanics is strengthened using a dequantization procedure whereby quantum fluctuations latent in the quantum momentum are suppressed. The dequantization procedure results in a decomposition of the quantum kinetic energy as the sum of a classical term and a purely quantum term. The purely quantum term, which results from the quantum fluctuations, is essentially identical to the Fisher information. The classical term is complementary to the purely quantum term and, in this sense, plays a role analogous to that of the Shannon information. This kinetic energy decomposition is a first step towards the information-theoretic construction of an orbital-free kinetic-energy functional.

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Authors and Affiliations

  1. Department of Chemistry, Wilfrid Laurier University, Waterloo, N2L 3C5, Canada

    Ian P. Hamilton

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  1. Ian P. Hamilton
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Correspondence to Ian P. Hamilton .

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Editors and Affiliations

  1. Institut für Analysis Und Algebra Carl-Friedrich-Gauss-Fakultät, Technische Universität Braunschweig, Braunschweig, Germany

    Volker Bach

  2. Institute for Mathematics, Freie Universität Berlin, Berlin, Germany

    Luigi Delle Site

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Hamilton, I.P. (2014). Towards the Information-Theoretic Construction of an Orbital-Free Kinetic-Energy Functional. In: Bach, V., Delle Site, L. (eds) Many-Electron Approaches in Physics, Chemistry and Mathematics. Mathematical Physics Studies. Springer, Cham. https://doi.org/10.1007/978-3-319-06379-9_16

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