Density-inversion method for the Kohn–Sham potential: Role of the screening density
Timothy J. Callow, Nektarios N. Lathiotakis, Nikitas I. Gidopoulos
Abstract
We present a method to invert a given density and find the Kohn-Sham (KS) potential in Density Functional Theory (DFT) that shares the density. Our method employs the concept of screening density, which is naturally constrained by the inversion procedure and thus ensures that the density being inverted leads to a smooth KS potential with correct asymptotic behavior. We demonstrate the applicability of our method by inverting both local and non-local (Hartree-Fock and coupled cluster) densities; we also show how the method can be used to mitigate the effects of self-interactions in common DFT potentials with appropriate constraints on the screening density.
Topics & Concepts
Kohn–Sham equationsDensity functional theoryInversion (geology)Cluster (spacecraft)Coupled clusterStatistical physicsPhysicsQuantum mechanicsComputer scienceMoleculeGeologyStructural basinPaleontologyProgramming languageAdvanced Chemical Physics StudiesMachine Learning in Materials ScienceSpectroscopy and Quantum Chemical Studies