The many-electron ground-state determines uniquely the potential in Spin-Density-Functional Theory for non-collinear magnetism

TL;DR

This paper proves that in non-collinear Spin-Density-Functional Theory, the many-electron ground state uniquely determines the potential, extending previous invertibility results to more general magnetic configurations.

Contribution

It completes the proof of the invertibility of the potential-ground state mapping for non-collinear magnetic fields in multi-electron systems.

Findings

The ground state uniquely determines the potential in non-collinear cases.

Discussion and suggestions for improving the non-collinear exchange-correlation functional.

Extension of invertibility proof beyond collinear and fixed magnetization scenarios.

Abstract

Since Spin Density Functional Theory was first proposed, but also recently, examples were constructed to show that a spin-potential may share its ground state with other spin-potentials. In fact, for collinear magnetic fields and systems with fixed magnetization, the mapping between potentials and ground states is invertible, provided the magnetization is not saturated and that spin-potentials are determined within a spin-constant. We complete the proof that the mapping is invertible also for non-collinear magnetic fields and systems with more than one electron. We then discuss the non-collinear exchange and correlation energy functional and suggest improvements.