Levy–Perdew–Sahni Equation and the Kohn–Sham Inversion Problem

Le résumé fourni par la source

Obtaining the exact Kohn–Sham (KS) potential for a given density requires solving the KS equation in the reverse direction. Thus, instead of finding its solution for a given potential and obtaining the density from it, one now inverts the density to obtain the potential. Over the years, many different methods have been developed to do this inversion. In this work, we show all these methods to originate from a single equation - the Levy–Perdew–Sahni equation - demonstrating thereby their universal nature. The insights provided in the process also lead to a variety of penalty methods to perform density-to-potential inversion. In addition, our analysis also explains the accuracy of wavefunction- based methods used to obtain the KS potential.

Ce résumé expose les affirmations des auteurs. BNTIC ne l’interprète pas comme une validation indépendante des résultats.