High Temperature Electronic Structure with KKR

Abstract

Modeling high temperature (10's or 100's of eV), dense plasmas is challenging due to the multitude of non-negligible physical effects including significant partial ionization and multi-site 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 KKR 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. It is found to be accurate for solid density aluminum and iron plasmas compared when compared to a plane wave method at low temperature, while being able to access high temperatures.

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• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Efficient Isoparametric Integration over Arbitrary, Space-Filling Voronoi Polyhedra for Electronic-Structure Calculations
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• Tabular Electrical Conductivity for Aluminum
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• Model for the electrical conductivity in dense plasma mixtures
• Charge State Distributions in Dense Plasmas
• Effect of Ionic Disorder on the Principal Shock Hugoniot