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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

[Image: see text] We analyze in depth two widely used definitions (from the theory of conditional probability 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...

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Bibliografiske detaljer
Udgivet i:J Phys Chem A
Main Authors: Giarrusso, Sara, Gori-Giorgi, Paola
Format: Artigo
Sprog:Inglês
Udgivet: American Chemical Society 2020
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC7104238/
https://ncbi.nlm.nih.gov/pubmed/32118422
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpca.9b10538
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