Electronic transport coefficients from ab initio simulations and application to dense liquid hydrogen

TL;DR

This paper uses ab initio molecular dynamics and Kubo's linear response theory to calculate electrical and thermal transport properties of dense liquid hydrogen, revealing deviations from classical laws near the metal transition.

Contribution

It derives and applies new expressions for transport coefficients in strongly correlated systems using ab initio simulations, focusing on dense liquid hydrogen.

Findings

Calculated electrical conductivity, thermopower, and thermal conductivity near the metal transition.

Identified significant deviations from the Wiedemann-Franz law at lower densities.

Provided estimates for the applicability of classical transport laws in dense hydrogen.

Abstract

Using Kubo's linear response theory, we derive expressions for the frequency-dependent electrical conductivity (Kubo-Greenwood formula), thermopower, and thermal conductivity in a strongly correlated electron system. These are evaluated within ab initio molecular dynamics simulations in order to study the thermoelectric transport coefficients in dense liquid hydrogen, especially near the nonmetal-to-metal transition region. We also observe significant deviations from the widely used Wiedemann-Franz law which is strictly valid only for degenerate systems and give an estimate for its valid scope of application towards lower densities.