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Title: Thomas-Fermi simulations of dense plasmas without pseudopotentials

The Thomas-Fermi model for warm and hot dense matter is widely used to predict material properties such as the equation of state. However, for practical reasons current implementations use pseudopotentials for the electron-nucleus interaction instead of the bare Coulomb potential. This complicates the calculation and quantities such as free energy cannot be converged with respect to the pseudopotential parameters. Here, we present a method that retains the bare Coulomb potential for the electron-nucleus interaction and does not use pseudopotentials. We demonstrate that accurate free energies are obtained by checking variational consistency. Finally, examples for aluminum and iron plasmas are presented.
Authors:
 [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Report Number(s):
LA-UR-17-22129
Journal ID: ISSN 2470-0045
Grant/Contract Number:
AC52-06NA25396
Type:
Accepted Manuscript
Journal Name:
Physical Review E
Additional Journal Information:
Journal Volume: 96; Journal Issue: 1; Journal ID: ISSN 2470-0045
Publisher:
American Physical Society (APS)
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE; LANL Laboratory Directed Research and Development (LDRD) Program
Country of Publication:
United States
Language:
English
Subject:
70 PLASMA PHYSICS AND FUSION TECHNOLOGY; dense plasma focus; plasma thermodynamics; first-principles calculations in plasma physics
OSTI Identifier:
1480014
Alternate Identifier(s):
OSTI ID: 1369490

Starrett, C. E.. Thomas-Fermi simulations of dense plasmas without pseudopotentials. United States: N. p., Web. doi:10.1103/PhysRevE.96.013206.
Starrett, C. E.. Thomas-Fermi simulations of dense plasmas without pseudopotentials. United States. doi:10.1103/PhysRevE.96.013206.
Starrett, C. E.. 2017. "Thomas-Fermi simulations of dense plasmas without pseudopotentials". United States. doi:10.1103/PhysRevE.96.013206. https://www.osti.gov/servlets/purl/1480014.
@article{osti_1480014,
title = {Thomas-Fermi simulations of dense plasmas without pseudopotentials},
author = {Starrett, C. E.},
abstractNote = {The Thomas-Fermi model for warm and hot dense matter is widely used to predict material properties such as the equation of state. However, for practical reasons current implementations use pseudopotentials for the electron-nucleus interaction instead of the bare Coulomb potential. This complicates the calculation and quantities such as free energy cannot be converged with respect to the pseudopotential parameters. Here, we present a method that retains the bare Coulomb potential for the electron-nucleus interaction and does not use pseudopotentials. We demonstrate that accurate free energies are obtained by checking variational consistency. Finally, examples for aluminum and iron plasmas are presented.},
doi = {10.1103/PhysRevE.96.013206},
journal = {Physical Review E},
number = 1,
volume = 96,
place = {United States},
year = {2017},
month = {7}
}