Real-Space Green's functions for Warm Dense Matter

TL;DR

This paper demonstrates that the real-space Green's function method is an effective and accurate approach for modeling the electronic structure of warm dense matter, with broad applications in physics.

Contribution

It introduces and validates the real-space Green's function technique for solving Kohn-Sham DFT equations in warm dense matter conditions, showing its tractability and accuracy.

Findings

The method is tractable across relevant density and temperature ranges.

Good agreement with existing methods on the equation of state.

The approach outperforms other methods in accuracy and efficiency.

Abstract

Accurate modeling of the electronic structure of warm dense matter is a challenging problem whose solution would allow a better understanding of material properties like equation of state, opacity, and conductivity, with resulting applications from astrophysics to fusion energy research. Here we explore the real-space Green's function method as a technique for solving the Kohn-Sham density functional theory equations under warm dense matter conditions. We find the method to be tractable and accurate throughout the density and temperature range of interest, in contrast to other approaches. Good agreement on equation of state is found when comparing to other methods, where they are thought to be accurate.