Ionic and electronic transport properties in dense plasmas by orbital-free density functional theory

TL;DR

This paper validates an orbital-free density functional theory approach for calculating ionic and electronic transport properties in dense plasmas, demonstrating good agreement with traditional methods at lower temperatures and extending results to higher temperatures.

Contribution

The paper introduces and validates a computationally efficient orbital-free DFT method for dense plasma transport properties, capable of high-temperature calculations beyond Kohn-Sham limits.

Findings

Good agreement with Kohn-Sham DFT at lower temperatures

Extended high-temperature results for dense plasmas

Discrepancies with recent experimental data for aluminum

Abstract

We validate the application of our recent orbital-free density functional theory (DFT) approach, [Phys. Rev. Lett. 113, 155006 (2014)], for the calculation of ionic and electronic transport properties of dense plasmas. To this end, we calculate the self-diffusion coefficient, the viscosity coefficient, the electrical and thermal conductivities, and the reflectivity coefficient of hydrogen and aluminum plasmas. Very good agreement is found with orbital-based Kohn-Sham DFT calculations at lower temperatures. Because the method does not scale with temperature, we can produce results at much higher temperatures than is accessible by the Kohn-Sham method. Our results for warm dense aluminum at solid density are inconsistent with the recent experimental results reported by Sperling et al. [Phys. Rev. Lett. 115, 115001 (2015)].