High Temperature Electronic Structure with KKR

TL;DR

This paper demonstrates that the KKR Green's function method effectively models high-temperature dense plasmas, overcoming limitations of traditional methods by being all-electron and basis-set flexible, with validated accuracy on aluminum and iron.

Contribution

It introduces the application of the KKR method to high-temperature dense plasmas, highlighting its advantages over pseudopotential and plane wave approaches.

Findings

KKR method accurately models high-temperature plasmas.

It remains effective without pseudopotentials.

Validated on aluminum and iron plasmas.

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.