Thomas-Fermi simulations of dense plasmas without pseudopotentials

Starrett, C. E.

doi:10.1103/PhysRevE.96.013206

Title: Thomas-Fermi simulations of dense plasmas without pseudopotentials

Journal Article · Wed Jul 12 00:00:00 EDT 2017 · Physical Review E

DOI:https://doi.org/10.1103/PhysRevE.96.013206· OSTI ID:1480014

Starrett, C. E. ^[1]

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

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.

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

Sponsoring Organization:: USDOE; LANL Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1480014

Alternate ID(s):: OSTI ID: 1369490

Report Number(s):: LA-UR-17-22129

Journal Information:: Physical Review E, Vol. 96, Issue 1; ISSN 2470-0045

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 7 works

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Cited By (1)

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