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• W2149175071 abstract "In the framework of information theory, a new method to determine T c , the kinetic energy component of the correlation energy density functional for atoms, is presented. This approach is based on Shannon entropy and information energy that are obtained by fractional occupation probabilities of natural atomic orbitals. It is indicated that the calculated Shannon entropy using discrete probabilities is an increasing function while information energy is a decreasing function of the number of electrons. An expression is proposed with explicit dependence on the Shannon entropy or information energy and atomic number for the purpose. Applications of formulas for estimation of T c values for neutral atoms up to Xe and their first positive and negative ions are then examined and validity of the proposed approach is numerically verified." @default.
• W2149175071 created "2016-06-24" @default.
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• W2149175071 date "2011-08-20" @default.
• W2149175071 modified "2023-09-26" @default.
• W2149175071 title "Kinetic component of the correlation energy density functional: a quantitative description from information theory" @default.
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• W2149175071 doi "https://doi.org/10.1080/00268976.2011.601282" @default.
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