Stability of bound states in multi-component DFT in absolute coordinate systems

TL;DR

This paper investigates the stability of bound states in multi-component density functional theory using absolute coordinates, revealing stable regions at various densities and emphasizing the importance of electron-nuclear correlations.

Contribution

It introduces a method to analyze bound state stability in multi-component DFT using absolute coordinates, highlighting the role of electron-nuclear correlations across densities.

Findings

Stable bound states at high and low densities

Electron-nuclear correlations are critical in intermediate densities

Galilean coordinates facilitate development of density functionals

Abstract

Homogeneous electron and nuclear gases are transformed to a localized trial density in absolute coordinates of the multi-component hamiltonian to determine the stability of forming bound states. Regions of stability were found both at the high density and low density regimes, where electron-nuclear correlations could play a critical role in the intermediate density regime. The use of Galilean coordinates is motivated for its use in density functional theory to develop kinetic and potential density functionals, from which suitable coordinate transformations to capture electron-nuclear correlations are applied.