Some surprising results of the Kohn-Sham Density Functional

TL;DR

This paper introduces a method to find electronic densities in insulators that can achieve lower energy states than the traditional Kohn-Sham ground state, challenging existing assumptions.

Contribution

It presents a novel procedure for determining lower-energy electronic densities in insulators, surpassing the Kohn-Sham ground state energy.

Findings

Identifies electronic densities with energies below Kohn-Sham ground state.

Challenges the assumption that Kohn-Sham ground state is always the lowest energy.

Provides a new approach for electronic structure calculations in insulators.

Abstract

For some insulators we present a procedure to determine an electronic density leading to a lower energy than that of the Kohn-Sham ground state.