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

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
Travis Sjostrom, Jérôme Daligault

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 computational costs of the method do not increase 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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Citations

Jun 25, 2020·Physical Review. E·Nathaniel R Shaffer, Charles E Starrett
Jun 8, 2019·Physical Review Letters·Jacopo Simoni, Jérôme Daligault
Mar 5, 2016·Physical Review Letters·Jérôme DaligaultTravis Sjostrom
Jul 18, 2018·Physical Review. E·K P DriverB Militzer
Sep 8, 2020·The Journal of Physical Chemistry Letters·Jacopo Simoni, Jerome Daligault

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