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Title: Density-functional calculations of transport properties in the nondegenerate limit and the role of electron-electron scattering

Abstract

We compute electrical and thermal conductivities of hydrogen plasmas in the non-degenerate regime using Kohn-Sham Density Functional Theory (DFT) and an application of the Kubo- Greenwood response formula, and demonstrate that for thermal conductivity, the mean-field treatment of the electron-electron (e-e) interaction therein is insufficient to reproduce the weak-coupling limit obtained by plasma kinetic theories. An explicit e-e scattering correction to the DFT is posited by appealing to Matthiessen's Rule and the results of our computations of conductivities with the quantum Lenard-Balescu (QLB) equation. Further motivation of our correction is provided by an argument arising from the Zubarev quantum kinetic theory approach. Significant emphasis is placed on our efforts to produce properly converged results for plasma transport using Kohn-Sham DFT, so that an accurate assessment of the importance and efficacy of our e-e scattering corrections to the thermal conductivity can be made.

Authors:
 [1];  [2];  [2];  [2];  [3]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  3. Univ. of Rostock (Germany)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1356217
Alternate Identifier(s):
OSTI ID: 1346774
Report Number(s):
SAND-2016-12720J
Journal ID: ISSN 2470-0045; PLEEE8; 650388
Grant/Contract Number:  
AC04-94AL85000; AC52-07NA27344
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review E
Additional Journal Information:
Journal Volume: 95; Journal Issue: 3; Journal ID: ISSN 2470-0045
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Desjarlais, Michael P., Scullard, Christian R., Benedict, Lorin X., Whitley, Heather D., and Redmer, Ronald. Density-functional calculations of transport properties in the nondegenerate limit and the role of electron-electron scattering. United States: N. p., 2017. Web. doi:10.1103/PhysRevE.95.033203.
Desjarlais, Michael P., Scullard, Christian R., Benedict, Lorin X., Whitley, Heather D., & Redmer, Ronald. Density-functional calculations of transport properties in the nondegenerate limit and the role of electron-electron scattering. United States. doi:10.1103/PhysRevE.95.033203.
Desjarlais, Michael P., Scullard, Christian R., Benedict, Lorin X., Whitley, Heather D., and Redmer, Ronald. Mon . "Density-functional calculations of transport properties in the nondegenerate limit and the role of electron-electron scattering". United States. doi:10.1103/PhysRevE.95.033203. https://www.osti.gov/servlets/purl/1356217.
@article{osti_1356217,
title = {Density-functional calculations of transport properties in the nondegenerate limit and the role of electron-electron scattering},
author = {Desjarlais, Michael P. and Scullard, Christian R. and Benedict, Lorin X. and Whitley, Heather D. and Redmer, Ronald},
abstractNote = {We compute electrical and thermal conductivities of hydrogen plasmas in the non-degenerate regime using Kohn-Sham Density Functional Theory (DFT) and an application of the Kubo- Greenwood response formula, and demonstrate that for thermal conductivity, the mean-field treatment of the electron-electron (e-e) interaction therein is insufficient to reproduce the weak-coupling limit obtained by plasma kinetic theories. An explicit e-e scattering correction to the DFT is posited by appealing to Matthiessen's Rule and the results of our computations of conductivities with the quantum Lenard-Balescu (QLB) equation. Further motivation of our correction is provided by an argument arising from the Zubarev quantum kinetic theory approach. Significant emphasis is placed on our efforts to produce properly converged results for plasma transport using Kohn-Sham DFT, so that an accurate assessment of the importance and efficacy of our e-e scattering corrections to the thermal conductivity can be made.},
doi = {10.1103/PhysRevE.95.033203},
journal = {Physical Review E},
number = 3,
volume = 95,
place = {United States},
year = {2017},
month = {3}
}

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Cited by: 6 works
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Works referenced in this record:

Complex Behavior of Fluid Lithium under Extreme Conditions
journal, August 2008


Theory of interparticle correlations in dense, high-temperature plasmas. V. Electric and thermal conductivities
journal, September 1985


Method for Determining the Thermodynamic Properties of the Quantum Electron Gas
journal, May 1967


Local density-functional theory of frequency-dependent linear response
journal, December 1985


Theory and Modeling of Planetary Dynamos
journal, March 2010


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


Thermal and electrical conductivity of iron at Earth’s core conditions
journal, April 2012

  • Pozzo, Monica; Davies, Chris; Gubbins, David
  • Nature, Vol. 485, Issue 7398
  • DOI: 10.1038/nature11031

Dynamical Screening and the dc Conductivity in a Fully Ionized Plasma
journal, January 1989

  • Morales, F.; Kilimann, M. K.; Redmer, R.
  • Contributions to Plasma Physics, Vol. 29, Issue 4-5
  • DOI: 10.1002/ctpp.2150290412

Transport Coefficients for Nonideal Hydrogen and Cesium Plasmas
journal, January 1989

  • Reinholz, H.; Redmer, R.; Tamme, D.
  • Contributions to Plasma Physics, Vol. 29, Issue 4-5
  • DOI: 10.1002/ctpp.2150290410

Quantum-statistical approach to the electrical conductivity of dense, high-temperature plasmas
journal, September 1988


On the transport properties of a dense fully-ionized hydrogen plasma. II. Quantum analysis
journal, January 1988


Theoretical Estimation of the Importance of Two-Electron Collisions for Relaxation in Metal Clusters
journal, December 1998


Coulomb contribution to the direct current electrical conductivity of dense partially ionized plasmas
journal, June 2007

  • Adams, J. R.; Shilkin, N. S.; Fortov, V. E.
  • Physics of Plasmas, Vol. 14, Issue 6
  • DOI: 10.1063/1.2744366

Ab initiomolecular dynamics for liquid metals
journal, January 1993


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


Effects of dynamic screening on the electrical conductivity of fully ionized, nondegenerate hydrogen plasma
journal, January 1990

  • Redmer, R. A.; Röpke, G.; Morales, F.
  • Physics of Fluids B: Plasma Physics, Vol. 2, Issue 2
  • DOI: 10.1063/1.859327

Pulsed-power-driven high energy density physics and inertial confinement fusion research
journal, May 2005

  • Matzen, M. Keith; Sweeney, M. A.; Adams, R. G.
  • Physics of Plasmas, Vol. 12, Issue 5
  • DOI: 10.1063/1.1891746

Phase Diagram and Electrical Conductivity of High Energy-Density Water from Density Functional Theory
journal, July 2006


Transport coefficients for dense metal plasmas
journal, November 2000


Systematic calculations of plasma transport coefficients for the Periodic Table
journal, February 1988


The Boltzmann Equation in the Theory of Electrical Conduction in Metals
journal, April 1958


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


The Influence of Dynamical Screening on the Transport Properties of Dense Plasmas: The Influence of Dynamical Screening on the Transport Properties of Dense Plasmas
journal, November 2013

  • Karakhtanov, V. S.; Redmer, R.; Reinholz, H.
  • Contributions to Plasma Physics, Vol. 53, Issue 9
  • DOI: 10.1002/ctpp.201300016

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

An electron conductivity model for dense plasmas
journal, January 1984

  • Lee, Y. T.; More, R. M.
  • Physics of Fluids, Vol. 27, Issue 5
  • DOI: 10.1063/1.864744

Equation of state, occupation probabilities and conductivities in the average atom Purgatorio code
journal, May 2007


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Ab Initio Simulations for Material Properties Along the Jupiter Adiabat
journal, August 2012

  • French, Martin; Becker, Andreas; Lorenzen, Winfried
  • The Astrophysical Journal Supplement Series, Vol. 202, Issue 1
  • DOI: 10.1088/0067-0049/202/1/5

Quantum-Mechanical Plasma Transport Theory
journal, January 1969


High-mode Rayleigh-Taylor growth in NIF ignition capsules
journal, June 2010


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Equation of state and transport properties of an interacting multispecies plasma: Application to a multiply ionized Al plasma
journal, November 1995


A theory of the electrical properties of liquid metals. I: The monovalent metals
journal, August 1961


Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994


Inhomogeneous Electron Gas
journal, November 1964


On Bogoliubov's kinetic equation for a spatially homogeneous plasma
journal, July 1960


Plasma transport coefficients in a magnetic field by direct numerical solution of the Fokker–Planck equation
journal, January 1986

  • Epperlein, E. M.; Haines, M. G.
  • Physics of Fluids, Vol. 29, Issue 4
  • DOI: 10.1063/1.865901

Theorie des Quanten-Plasmas
journal, January 1963


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


Ab Initio Determination of Thermal Conductivity of Dense Hydrogen Plasmas
journal, February 2009


Conductivity of warm dense matter including electron-electron collisions
journal, April 2015


Ground State of the Electron Gas by a Stochastic Method
journal, August 1980


Transport Phenomena in a Completely Ionized Gas
journal, March 1953


Irreversible Processes in Ionized Gases
journal, January 1960


Electron scattering in hot/warm plasmas
journal, April 2008


Kubo–Greenwood approach to conductivity in dense plasmas with average atom models
journal, June 2016


Physical properties of dense, low-temperature plasmas
journal, April 1997


Thermodynamic and transport properties of dense hydrogen plasmas
journal, November 1995