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arXiv · 1804.09001

Response potential in the strong-interaction limit of DFT: Analysis and comparison with the coupling-constant average

Sara Giarrusso·Stefan Vuckovic·Paola Gori-Giorgi
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Abstract

Using the formalism of the conditional amplitude, we study the response part of the exchange-correlation potential in the strong-coupling limit of density functional theory, analysing its peculiar features and comparing it with the response potential averaged over the coupling constant for small atoms and for the hydrogen molecule. We also use a simple one-dimensional model of a stretched heteronuclear molecule to derive exact properties of the response potential in the strong-coupling limit. The simplicity of the model allows us to unveil relevant features also of the exact Kohn-Sham potential and its different components, namely the appearance of a second peak in the correlation kinetic potential on the side of the most electronegative atom.

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Sara Giarrusso, Stefan Vuckovic, Paola Gori-Giorgi. 2018-06-06. Response potential in the strong-interaction limit of DFT: Analysis and comparison with the coupling-constant average. https://doi.org/10.1021/acs.jctc.8b00386

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