Density functional theory for self-bound systems

TL;DR

This paper extends density functional theory to self-bound systems by formulating the Hohenberg-Kohn theorem for intrinsic density and deriving a Kohn-Sham procedure that accounts for center of mass motion.

Contribution

It introduces a new formulation of DFT for self-bound systems, incorporating the intrinsic density and a Kohn-Sham approach with adiabatic approximation.

Findings

Formulation of Hohenberg-Kohn theorem for intrinsic density

Derivation of a Kohn-Sham-like procedure for N-body systems

Inclusion of center of mass motion in DFT framework

Abstract

The density functional theory is extended to account for self-bound systems. To this end the Hohenberg-Kohn theorem is formulated for the intrinsic density and a Kohn-Sham like procedure for an $N$--body system is derived using the adiabatic approximation to account for the center of mass motion.