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

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)].

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• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Canonical sampling through velocity-rescaling
• Local Spin-density Approximation Exchange-correlation Free-energy Functional
• Electronic transport coefficients from ab initio simulations and application to dense liquid hydrogen
• Fast and accurate quantum molecular dynamics of dense plasmas across temperature regimes
• Accurate Determination of the Shear Viscosity of the One-Component Plasma
• Gradient corrections to the exchange-correlation free energy

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