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

Abstract

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.

Authors:
ORCiD logo [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1480025
Alternate Identifier(s):
OSTI ID: 1436378
Report Number(s):
[LA-UR-18-21579]
[Journal ID: ISSN 2470-0045; PLEEE8]
Grant/Contract Number:  
[AC52-06NA25396]
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review E
Additional Journal Information:
[ Journal Volume: 97; Journal Issue: 5]; Journal ID: ISSN 2470-0045
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
70 PLASMA PHYSICS AND FUSION TECHNOLOGY

Citation Formats

Starrett, Charles Edward. High-temperature electronic structure with the Korringa-Kohn-Rostoker Green's function method [High Temperature Electronic Structure with KKR]. United States: N. p., 2018. Web. doi:10.1103/PhysRevE.97.053205.
Starrett, Charles Edward. High-temperature electronic structure with the Korringa-Kohn-Rostoker Green's function method [High Temperature Electronic Structure with KKR]. United States. doi:10.1103/PhysRevE.97.053205.
Starrett, Charles Edward. Tue . "High-temperature electronic structure with the Korringa-Kohn-Rostoker Green's function method [High Temperature Electronic Structure with KKR]". United States. doi:10.1103/PhysRevE.97.053205. https://www.osti.gov/servlets/purl/1480025.
@article{osti_1480025,
title = {High-temperature electronic structure with the Korringa-Kohn-Rostoker Green's function method [High Temperature Electronic Structure with KKR]},
author = {Starrett, Charles Edward},
abstractNote = {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.},
doi = {10.1103/PhysRevE.97.053205},
journal = {Physical Review E},
number = [5],
volume = [97],
place = {United States},
year = {2018},
month = {5}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 2 works
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Figures / Tables:

FIG. 1 FIG. 1: (Color online) Top panel: a 2D slice of the 3D electron density ne(r) for bcc iron at solid density and a temperature of 10 eV. Notice the logarithmic colorbar. The electron density is very strongly concentrated at the nuclear position. Bottom panel: the difference ∆ne between ne(r) andmore » the superposition density n$super\atop{e}$ (r) that must be Fourier transformed to solve the Poisson equation.« less

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