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Title: Time-dependent orbital-free density functional theory for electronic stopping power: Comparison to the Mermin-Kohn-Sham theory at high temperatures

Electronic stopping power in warm dense matter can affect energy transport and heating in astrophysical processes and internal confinement fusion. For cold condensed matter systems, stopping power can be modeled from first-principles using real-time time-dependent density functional theory (DFT). However, high temperatures (10's to 100's of eV) may be computationally prohibitive for traditional Mermin-Kohn-Sham DFT. New experimental measurements in the warm dense regime motivates the development of first-principles approaches, which can reach these temperatures. Here, we have developed a time-dependent orbital-free density functional theory, which includes a novel nonadiabatic and temperature-dependent kinetic energy density functional, for the simulation of stopping power at any temperature. The approach is nonlinear with respect to the projectile perturbation, includes all ions and electrons, and does not require a priori determination of screened interaction potentials. Finally, our results compare favorably with Kohn-Sham for temperatures in the WDM regime, especially nearing 100 eV.
Authors:
 [1] ;  [1] ;  [2] ;  [2] ;  [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. Univ. of Rochester, NY (United States). Lab. for Laser Energetics
Publication Date:
Report Number(s):
LA-UR-18-27307
Journal ID: ISSN 2469-9950
Grant/Contract Number:
AC52-06NA25396; NA0001944
Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 98; Journal Issue: 14; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Univ. of Rochester, NY (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA); New York State Energy Research and Development Authority (United States)
Country of Publication:
United States
Language:
English
Subject:
70 PLASMA PHYSICS AND FUSION TECHNOLOGY; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 74 ATOMIC AND MOLECULAR PHYSICS; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; core of giant planets; hot dense plasma; inertially confined plasmas; ions; quantum plasmas; solar plasma; stellar plasmas; warm-dense matter; first-principles calculations in plasma physics; self-consistent field theory; time-dependent DFT
OSTI Identifier:
1480005
Alternate Identifier(s):
OSTI ID: 1475229

White, Alexander J., Certik, Ondrej, Ding, Y. H., Hu, S. X., and Collins, Lee A.. Time-dependent orbital-free density functional theory for electronic stopping power: Comparison to the Mermin-Kohn-Sham theory at high temperatures. United States: N. p., Web. doi:10.1103/PhysRevB.98.144302.
White, Alexander J., Certik, Ondrej, Ding, Y. H., Hu, S. X., & Collins, Lee A.. Time-dependent orbital-free density functional theory for electronic stopping power: Comparison to the Mermin-Kohn-Sham theory at high temperatures. United States. doi:10.1103/PhysRevB.98.144302.
White, Alexander J., Certik, Ondrej, Ding, Y. H., Hu, S. X., and Collins, Lee A.. 2018. "Time-dependent orbital-free density functional theory for electronic stopping power: Comparison to the Mermin-Kohn-Sham theory at high temperatures". United States. doi:10.1103/PhysRevB.98.144302.
@article{osti_1480005,
title = {Time-dependent orbital-free density functional theory for electronic stopping power: Comparison to the Mermin-Kohn-Sham theory at high temperatures},
author = {White, Alexander J. and Certik, Ondrej and Ding, Y. H. and Hu, S. X. and Collins, Lee A.},
abstractNote = {Electronic stopping power in warm dense matter can affect energy transport and heating in astrophysical processes and internal confinement fusion. For cold condensed matter systems, stopping power can be modeled from first-principles using real-time time-dependent density functional theory (DFT). However, high temperatures (10's to 100's of eV) may be computationally prohibitive for traditional Mermin-Kohn-Sham DFT. New experimental measurements in the warm dense regime motivates the development of first-principles approaches, which can reach these temperatures. Here, we have developed a time-dependent orbital-free density functional theory, which includes a novel nonadiabatic and temperature-dependent kinetic energy density functional, for the simulation of stopping power at any temperature. The approach is nonlinear with respect to the projectile perturbation, includes all ions and electrons, and does not require a priori determination of screened interaction potentials. Finally, our results compare favorably with Kohn-Sham for temperatures in the WDM regime, especially nearing 100 eV.},
doi = {10.1103/PhysRevB.98.144302},
journal = {Physical Review B},
number = 14,
volume = 98,
place = {United States},
year = {2018},
month = {10}
}

Works referenced in this record:

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