Response potential in the strong-interaction limit of DFT: Analysis and comparison with the coupling-constant average

Abstract

Using the formalism of the conditional amplitude, we study the response part of the exchange-correlation potential in the strong-coupling limit of density functional theory, analysing its peculiar features and comparing it with the response potential averaged over the coupling constant for small atoms and for the hydrogen molecule. We also use a simple one-dimensional model of a stretched heteronuclear molecule to derive exact properties of the response potential in the strong-coupling limit. The simplicity of the model allows us to unveil relevant features also of the exact Kohn-Sham potential and its different components, namely the appearance of a second peak in the correlation kinetic potential on the side of the most electronegative atom.

arXiv comment18 pages, 13 figures. New version where we have corrected some errors

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Cited by in corpus (10)

• Strong-interaction limit of an adiabatic connection in Hartree-Fock theory
• Bypassing the energy functional in density functional theory: Direct calculation of electronic energies from conditional probability densities
• Functional Derivative of the Zero Point Energy Functional from the Strong Interaction Limit of Density Functional Theory
• The Exact Exchange-Correlation Potential in Time-Dependent Density Functional Theory: Choreographing Electrons with Steps and Peaks
• Conditional probability density functional theory
• Sum-rules of the response potential in the strongly-interacting limit of DFT
• Kinetic correlation functionals from the entropic regularisation of the strictly-correlated electrons problem
• Density sensitivity of empirical functionals
• On the Geometric Potential and the Relationship between the Exact Electron Factorization and Density Functional Theory
• Chemical potential, derivative discontinuity, fractional electrons, jump of the Kohn-Sham potential, atoms as thermodynamic open systems, and other (mis)conceptions of the density functional theory of electrons in molecules