Augmented potential, energy densities, and virial relations in the weak- and strong-interaction limits of DFT

Abstract

The augmented potential introduced by Levy and Zahariev [Phys. Rev. Lett. 113, 113002 (2014)] is shifted with respect to the standard exchange-correlation potential of Kohn-Sham density functional theory by a density-dependent constant that makes the total energy become equal to the sum of the occupied orbital energies. In this work we analyze several features of this approach, focusing on the limit of infinite coupling strength, and studying the shift and the corresponding energy density at different correlation regimes. We also study other definitions of the energy density in relation to local interpolations along the adiabatic connection, present and discuss coordinate scaling properties, and use the shift to analyze the classical jellium and uniform gas models.

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Cited by in corpus (8)

• Restoring size consistency of approximate functionals constructed from the adiabatic connection
• Assessment of interaction-strength interpolation formulas for gold and silver clusters
• Strong-interaction limit of an adiabatic connection in Hartree-Fock theory
• Response potential in the strong-interaction limit of DFT: Analysis and comparison with the coupling-constant average
• Local and global interpolations along the adiabatic connection of DFT: A study at different correlation regimes
• Sum-rules of the response potential in the strongly-interacting limit of DFT
• Restoring the Point-and-Charge Gradient Expansion for the Strong Interaction Density Functionals
• Asymptotics of the Kantorovich Potential for the Optimal Transport with Coulomb Cost