Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 124, Issue 12, Pages 2473-2482Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.9b10538
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Funding
- European Research Council [648932]
- European Research Council (ERC) [648932] Funding Source: European Research Council (ERC)
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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 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.
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