Mott transition in a metallic liquid - Gutzwiller molecular dynamics simulations

TL;DR

This paper introduces a quantum molecular dynamics method incorporating Gutzwiller electron correlation effects, enabling the study of the Mott transition in metallic liquids with improved accuracy over mean-field approaches.

Contribution

The authors develop a Gutzwiller-based quantum molecular dynamics scheme to simulate strongly correlated electron systems and investigate the Mott transition in liquid metals.

Findings

Identification of structural changes during the Mott transition

Observation of electron localization effects in liquid phase

Insights into transport properties near the transition

Abstract

We present a formulation of quantum molecular dynamics that includes electron correlation effects via the Gutzwiller method. Our new scheme enables the study of the dynamical behavior of atoms and molecules with strong electron interactions. The Gutzwiller approach goes beyond the conventional mean-field treatment of the intra-atomic electron repulsion and captures crucial correlation effects such as band narrowing and electron localization. We use Gutzwiller quantum molecular dynamics to investigate the Mott transition in the liquid phase of a single-band metal and uncover intriguing structural and transport properties of the atoms.