Title: 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 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)].

Authors:

Sjostrom, Travis ^[1]; Daligault, Jérôme ^[1]

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+ Show Author Affiliations

1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Publication Date:

Wed Dec 09 00:00:00 EST 2015

Research Org.:

Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Org.:

USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Fusion Energy Sciences (FES)

OSTI Identifier:

1406202

Alternate Identifier(s):

OSTI ID: 1228441

Report Number(s):

LA-UR-15-27493
Journal ID: ISSN 1539-3755; PLEEE8

Grant/Contract Number:  

AC52-06NA25396

Resource Type:

Accepted Manuscript

Journal Name:

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics

Additional Journal Information:

Journal Volume: 92; Journal Issue: 6; Journal ID: ISSN 1539-3755

Publisher:

American Physical Society (APS)

Country of Publication:

United States

Language:

English

Subject:

70 PLASMA PHYSICS AND FUSION TECHNOLOGY; conductivity; warm dense matter; orbital-free density functional theory