Density functional theory and Kohn-Sham scheme for self-bound systems

TL;DR

This paper develops an internal Kohn-Sham scheme within density functional theory for self-bound systems by separating total energy into internal density and center-of-mass kinetic energy components.

Contribution

It introduces a novel approach to treat self-bound systems using a separation of energy components within the Kohn-Sham framework.

Findings

Formulation of an internal Kohn-Sham scheme for self-bound systems

Demonstration of energy separation into internal density and center-of-mass terms

Potential for improved modeling of self-bound quantum systems

Abstract

We demonstrate how the separation of the total energy of a self-bound system into a functional of the internal one-body Fermionic density and a function of an arbitrary wave vector describing the center-of-mass kinetic energy can be used to set-up an "internal" Kohn-Sham scheme.