Real-Space Green's functions for Warm Dense Matter

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.

Dense plasma opacity via the multiple-scattering method

“…Recently, however, these limitations have been overcome by adapting Multiple Scattering Theory (MST) to plasma conditions [20,21]. MST is a blanket term [22,23] that covers both the Korringa-Kohn-Rostoker (KKR) method [24,25] as well as the Real-Space Green's Function (RSGF) method [15,26].…”

“…While not restricted to solving the Kohn-Sham DFT equations (in fact it predates DFT), it has found widespread use for such problems [22,31,32]. In references [20] and [21] both KKR and RSGF were used to model dense plasmas with DFT and predict their equations of state. MST has two principal advantages over other methods to solve the DFT equations for plasmas.…”

“…where the T is the single-site t-matrix with elements δ nn t nn LL (z) and the matrix elements of G 0 are the structure constants, which are evaluated using the real-space cluster method described in Ref. [21]. Note, however, the use of different normalization conventions, as detailed in the Appendix.…”