High-temperature electronic structure with the Korringa-Kohn-Rostoker Green's function method [High Temperature Electronic Structure with KKR]

Starrett, Charles Edward

doi:10.1103/PhysRevE.97.053205

Title: High-temperature electronic structure with the Korringa-Kohn-Rostoker Green's function method [High Temperature Electronic Structure with KKR]

Journal Article · Tue May 08 00:00:00 EDT 2018 · Physical Review E

DOI:https://doi.org/10.1103/PhysRevE.97.053205· OSTI ID:1480025

^[1]

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

Modeling high-temperature (tens or hundreds of eV), dense plasmas is challenging due to the multitude of non-negligible physical effects including significant partial ionization and multisite effects. These effects cause the breakdown or intractability of common methods and approximations used at low temperatures, such as pseudopotentials or plane-wave basis sets. Here we explore the Korringa-Kohn-Rostoker Green's function method at these high-temperature conditions. The method is all electron, does not rely on pseudopotentials, and uses a spherical harmonic basis set, and so avoids the aforementioned limitations. Finally, it is found to be accurate for solid density aluminum and iron plasmas when compared to a plane-wave method at low temperature, while being able to access high temperatures.

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

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1480025

Alternate ID(s):: OSTI ID: 1436378

Report Number(s):: LA-UR-18-21579; PLEEE8

Journal Information:: Physical Review E, Vol. 97, Issue 5; ISSN 2470-0045

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 11 works

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