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The electron-propagator approach to conceptual density-functional theory

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Abstract

Both electron propagator theory and density-functional theory provide conceptually useful information about chemical reactivity and, most especially, charge transfer. This paper elucidates the qualitative and quantitative links between the two theories, with emphasis on how the reactivity indicators of conceptual density-functional theory can be derived from electron propagator theory. Electron propagator theory could be used to compute reactivity indices with high accuracy at reasonable computational cost.

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Authors and Affiliations

  1. Department of Chemistry, Kansas State University, 66506-3701, Manhattan, KS, USA

    Junia Melin & J. V. Ortiz

  2. Department of Chemistry, McMaster University, L8S 4M1, Hamilton, Ontario, Canada

    Paul W. Ayers

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  1. Junia Melin
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  2. Paul W. Ayers
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  3. J. V. Ortiz
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Melin, J., Ayers, P.W. & Ortiz, J.V. The electron-propagator approach to conceptual density-functional theory. J Chem Sci 117, 387–400 (2005). https://doi.org/10.1007/BF02708342

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