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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:
 [1];  [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Los Alamos National Lab. (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:
Journal Article: 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

Citation Formats

Sjostrom, Travis, and Daligault, Jérôme. Ionic and electronic transport properties in dense plasmas by orbital-free density functional theory. United States: N. p., 2015. Web. doi:10.1103/PhysRevE.92.063304.
Sjostrom, Travis, & Daligault, Jérôme. Ionic and electronic transport properties in dense plasmas by orbital-free density functional theory. United States. doi:10.1103/PhysRevE.92.063304.
Sjostrom, Travis, and Daligault, Jérôme. Wed . "Ionic and electronic transport properties in dense plasmas by orbital-free density functional theory". United States. doi:10.1103/PhysRevE.92.063304. https://www.osti.gov/servlets/purl/1406202.
@article{osti_1406202,
title = {Ionic and electronic transport properties in dense plasmas by orbital-free density functional theory},
author = {Sjostrom, Travis and Daligault, Jérôme},
abstractNote = {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)].},
doi = {10.1103/PhysRevE.92.063304},
journal = {Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics},
issn = {1539-3755},
number = 6,
volume = 92,
place = {United States},
year = {2015},
month = {12}
}

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Cited by: 10 works
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Works referenced in this record:

On the transport coefficients of hydrogen in the inertial confinement fusion regime
journal, May 2011

  • Lambert, Flavien; Recoules, Vanina; Decoster, Alain
  • Physics of Plasmas, Vol. 18, Issue 5
  • DOI: 10.1063/1.3574902

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Electric and thermal resistivities in dense high- Z plasmas
journal, June 1995


Ab initio determination of electrical and thermal conductivity of liquid aluminum
journal, September 2005


Toward an orbital-free density functional theory of transition metals based on an electron density decomposition
journal, January 2012


Electrical Resistivity and Thermal Conductivity of Pure Aluminum and Aluminum Alloys up to and above the Melting Temperature
journal, January 2007


Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997


Canonical sampling through velocity rescaling
journal, January 2007

  • Bussi, Giovanni; Donadio, Davide; Parrinello, Michele
  • The Journal of Chemical Physics, Vol. 126, Issue 1
  • DOI: 10.1063/1.2408420

Free-Electron X-Ray Laser Measurements of Collisional-Damped Plasmons in Isochorically Heated Warm Dense Matter
journal, September 2015


Diffusion in liquid aluminium probed by quasielastic neutron scattering
journal, July 2011


Self diffusion in liquid aluminium
journal, February 2012


Electrical conductivity for warm, dense aluminum plasmas and liquids
journal, August 2002


QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

Electrical Resistivity Measurements of Hot Dense Aluminum
journal, October 1999


Hydrodynamic simulation of subpicosecond laser interaction with solid-density matter
journal, July 2000


Liquid Aluminum: Atomic diffusion and viscosity from ab initio molecular dynamics
journal, November 2013

  • Jakse, Noel; Pasturel, Alain
  • Scientific Reports, Vol. 3, Issue 1
  • DOI: 10.1038/srep03135

Resistivity saturation in warm dense matter
journal, January 2015


Thermophysical properties of hydrogen-helium mixtures: Re-examination of the mixing rules via quantum molecular dynamics simulations
journal, September 2013


Electronic transport coefficients from ab initio simulations and application to dense liquid hydrogen
journal, June 2011


Fast and Accurate Quantum Molecular Dynamics of Dense Plasmas Across Temperature Regimes
journal, October 2014


Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981


Thermophysical properties of warm dense hydrogen using quantum molecular dynamics simulations
journal, May 2008


Nonempirical generalized gradient approximation free-energy functional for orbital-free simulations
journal, October 2013

  • Karasiev, Valentin V.; Chakraborty, Debajit; Shukruto, Olga A.
  • Physical Review B, Vol. 88, Issue 16
  • DOI: 10.1103/PhysRevB.88.161108

Introducing PROFESS: A new program for orbital-free density functional theory calculations
journal, December 2008

  • Ho, Gregory S.; Lignères, Vincent L.; Carter, Emily A.
  • Computer Physics Communications, Vol. 179, Issue 11
  • DOI: 10.1016/j.cpc.2008.07.002

Explicit reversible integrators for extended systems dynamics
journal, April 1996

  • Martyna, Glenn J.; Tuckerman, Mark E.; Tobias, Douglas J.
  • Molecular Physics, Vol. 87, Issue 5
  • DOI: 10.1080/00268979600100761

Reference Data for the Density and Viscosity of Liquid Aluminum and Liquid Iron
journal, March 2006

  • Assael, Marc J.; Kakosimos, Konstantinos; Banish, R. Michael
  • Journal of Physical and Chemical Reference Data, Vol. 35, Issue 1
  • DOI: 10.1063/1.2149380

First-principles thermal conductivity of warm-dense deuterium plasmas for inertial confinement fusion applications
journal, April 2014


Accurate Homogeneous Electron Gas Exchange-Correlation Free Energy for Local Spin-Density Calculations
journal, February 2014


Determination of the shear viscosity of the one-component plasma
journal, September 2014


Dynamical properties of liquid Al near melting:  An orbital-free molecular dynamics study
journal, April 2002


Orbital-corrected orbital-free density functional theory
journal, February 2006

  • Zhou, Baojing; Wang, Yan Alexander
  • The Journal of Chemical Physics, Vol. 124, Issue 8
  • DOI: 10.1063/1.2176610

Gradient corrections to the exchange-correlation free energy
journal, October 2014