Electron transport calculations in warm dense matter using scattering cross sections

TL;DR

This paper evaluates the Ziman formulation for electrical conductivity in warm dense matter by comparing various implementation methods against accurate Kohn-Sham DFT-MD calculations, identifying a cost-effective approach with high accuracy.

Contribution

It systematically tests different Ziman-based methods for warm dense matter conductivity against KS-DFT-MD benchmarks, highlighting a preferred, efficient implementation.

Findings

Identifies a Ziman method that closely matches KS-DFT-MD results

Demonstrates the computational efficiency of the preferred method

Validates the approach across multiple elements and conditions

Abstract

The Ziman formulation of electrical conductivity is tested in warm and hot dense matter using the pseudo-atom molecular dynamics method. Several implementation options that have been widely used in the literature are systematically tested through a comparison to accurate but expensive Kohn-Sham density functional theory molecular dynamics (KS-DFT-MD) calculations. The comparison is made for several elements and mixtures and for a wide range of temperatures and densities, and reveals a preferred method that generally gives very good agreement with the KSDFT-MD results, but at a fraction of the computational cost.