화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.124, No.12, 2473-2482, 2020
Exchange-Correlation Energy Densities and Response Potentials: Connection between Two Definitions and Analytical Model for the Strong-Coupling Limit of a Stretched Bond
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.