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Exchange-Correlation Energy Densities and Response Potentials: Connection Between Two Definitions and Analytical Model for the Strong-Coupling Limit of a Stretched Bond

submitted on 11.11.2019, 15:25 and posted on 20.11.2019, 11:49 by S. Giarrusso, Paola Gori-Giorgi
We analyze in depth two widely used definitions (from the theory of conditional probablity amplitudes and from the adiabatic connection formalism) of the exchange-correlation energy density and of the response potential of Kohn-Sham density functional theory. We introduce a local form of the coupling-constant-dependent Hohenberg-Kohn functional, showing that the difference between the two definitions is due to a corresponding local first-order term in the coupling constant, which disappears globally (when integrated over all space), but not locally. We also design an analytic representation for the response potential in the strong-coupling limit of density functional theory for a model single stretched bond.


European Research Council under H2020/ERC Consolidator Grant “corr-DFT” [grant number 648932]


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Vrije Universiteit Amsterdam


The Netherlands

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Declaration of Conflict of Interest

No conflict of interest