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

Journal Article · · Physical Review B
 [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
+ Show Author Affiliations

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.

Research Organization:
Los Alamos National Laboratory (LANL)
Sponsoring Organization:
New York State Energy Research and Development Authority (United States); USDOE; USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
AC52-06NA25396; NA0001944
OSTI ID:
1480005
Report Number(s):
LA-UR-18-27307
Journal Information:
Physical Review B, Journal Name: Physical Review B Journal Issue: 14 Vol. 98; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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