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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:
Journal Article: 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 = {Mon Mar 13 00:00:00 EDT 2017},
month = {Mon Mar 13 00:00:00 EDT 2017}
}

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Cited by: 6 works
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Works referenced in this record:

Ab initiomolecular dynamics for liquid metals
journal, January 1993


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


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


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


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