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First-principles derivation and limitations of Kohn–Sham average-atom models

Callow, T. J.

Abstract

In this talk, I present a first-principles derivation of an average-atom model, which is solved using Kohn-Sham density-functional theory. I also demonstrate the impact of various assumptions and approximations of the model, such as the boundary condition and exchange-correlation functional, on various properties such as mean ionization state. I consider some possible causes of error in the model, specifically self-interaction and density-driven errors. Finally, I introduce our new open-source average-atom code for matter under extreme conditions, atoMEC.

  • Invited lecture (Conferences)
    Average atom models for warm dense matter workshop, UC Berkeley, 28.-29.06.2021, Berkeley, USA

Permalink: https://www.hzdr.de/publications/Publ-33611