Exchange-Correlation Energy Densities and Response Potentials: Connection Between Two Definitions and Analytical Model for the Strong-Coupling Limit of a Stretched Bond
Keyword(s):
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.<br>
2019 ◽
2020 ◽
Vol 60
(8-9)
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pp. 805-822
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1991 ◽
Vol 40
(S25)
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pp. 235-248
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2019 ◽
2017 ◽
Vol 86
(10)
◽
pp. 104705
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2021 ◽