Densityfunctional calculations of transport properties in the nondegenerate limit and the role of electronelectron scattering
We compute electrical and thermal conductivities of hydrogen plasmas in the nondegenerate regime using KohnSham Density Functional Theory (DFT) and an application of the Kubo Greenwood response formula, and demonstrate that for thermal conductivity, the meanfield treatment of the electronelectron (ee) interaction therein is insufficient to reproduce the weakcoupling limit obtained by plasma kinetic theories. An explicit ee scattering correction to the DFT is posited by appealing to Matthiessen's Rule and the results of our computations of conductivities with the quantum LenardBalescu (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 KohnSham DFT, so that an accurate assessment of the importance and efficacy of our ee scattering corrections to the thermal conductivity can be made.
 Authors:

^{[1]};
^{[2]};
^{[2]};
^{[2]};
^{[3]}
 Sandia National Lab. (SNLNM), Albuquerque, NM (United States)
 Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
 Univ. of Rostock (Germany)
 Publication Date:
 Report Number(s):
 SAND201612720J
Journal ID: ISSN 24700045; PLEEE8; 650388
 Grant/Contract Number:
 AC0494AL85000; AC5207NA27344
 Type:
 Accepted Manuscript
 Journal Name:
 Physical Review E
 Additional Journal Information:
 Journal Volume: 95; Journal Issue: 3; Journal ID: ISSN 24700045
 Publisher:
 American Physical Society (APS)
 Research Org:
 Sandia National Lab. (SNLNM), Albuquerque, NM (United States)
 Sponsoring Org:
 USDOE National Nuclear Security Administration (NNSA)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
 OSTI Identifier:
 1356217
 Alternate Identifier(s):
 OSTI ID: 1346774
Desjarlais, Michael P., Scullard, Christian R., Benedict, Lorin X., Whitley, Heather D., and Redmer, Ronald. Densityfunctional calculations of transport properties in the nondegenerate limit and the role of electronelectron scattering. United States: N. p.,
Web. doi:10.1103/PhysRevE.95.033203.
Desjarlais, Michael P., Scullard, Christian R., Benedict, Lorin X., Whitley, Heather D., & Redmer, Ronald. Densityfunctional calculations of transport properties in the nondegenerate limit and the role of electronelectron scattering. United States. doi:10.1103/PhysRevE.95.033203.
Desjarlais, Michael P., Scullard, Christian R., Benedict, Lorin X., Whitley, Heather D., and Redmer, Ronald. 2017.
"Densityfunctional calculations of transport properties in the nondegenerate limit and the role of electronelectron scattering". United States.
doi:10.1103/PhysRevE.95.033203. https://www.osti.gov/servlets/purl/1356217.
@article{osti_1356217,
title = {Densityfunctional calculations of transport properties in the nondegenerate limit and the role of electronelectron 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 nondegenerate regime using KohnSham Density Functional Theory (DFT) and an application of the Kubo Greenwood response formula, and demonstrate that for thermal conductivity, the meanfield treatment of the electronelectron (ee) interaction therein is insufficient to reproduce the weakcoupling limit obtained by plasma kinetic theories. An explicit ee scattering correction to the DFT is posited by appealing to Matthiessen's Rule and the results of our computations of conductivities with the quantum LenardBalescu (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 KohnSham DFT, so that an accurate assessment of the importance and efficacy of our ee 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}
}
Works referenced in this record:
Ab initiomolecular dynamics for liquid metals
journal, January 1993
journal, January 1993
 Kresse, G.; Hafner, J.
 Physical Review B, Vol. 47, Issue 1, p. 558561
SelfConsistent Equations Including Exchange and Correlation Effects
journal, November 1965
journal, November 1965
 Kohn, W.; Sham, L. J.
 Physical Review, Vol. 140, Issue 4A, p. A1133A1138
Efficiency of abinitio total energy calculations for metals and semiconductors using a planewave basis set
journal, July 1996
journal, July 1996
 Kresse, G.; Furthmüller, J.
 Computational Materials Science, Vol. 6, Issue 1, p. 1550
Efficient iterative schemes for ab initio totalenergy calculations using a planewave basis set
journal, October 1996
journal, October 1996
 Kresse, G.; Furthmüller, J.
 Physical Review B, Vol. 54, Issue 16, p. 1116911186
Ab initio moleculardynamics simulation of the liquidmetal–amorphoussemiconductor transition in germanium
journal, May 1994
journal, May 1994
 Kresse, G.; Hafner, J.
 Physical Review B, Vol. 49, Issue 20, p. 1425114269