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

White, Alexander J.; Certik, Ondrej; Ding, Y. H.; Hu, S. X.; Collins, Lee A.

doi:10.1103/PhysRevB.98.144302

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

Journal Article · Tue Oct 02 00:00:00 EDT 2018 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.98.144302· OSTI ID:1480005

White, Alexander J. ^[1]; Certik, Ondrej ^[1]; Ding, Y. H. ^[2]; Hu, S. X. ^[2]; Collins, Lee A. ^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Univ. of Rochester, NY (United States). Lab. for Laser Energetics

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.

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Research Organization:: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); New York State Energy Research and Development Authority (United States)

Grant/Contract Number:: AC52-06NA25396; NA0001944

OSTI ID:: 1480005

Alternate ID(s):: OSTI ID: 1475229

Report Number(s):: LA-UR-18-27307

Journal Information:: Physical Review B, Vol. 98, Issue 14; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 17 works

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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

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