Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

1 Publication

First-principles derivation of an average-atom model from the many-body Hamiltonian of coupled electrons and ions

Callow, T. J.; Hansen, S. B.; Kraisler, E.; Gross, E.; Cangi, A.

Abstract

In simulations of the warm dense matter regime, it is typical to use a combined finite-temperature Kohn-Sham density-functional theory (KS-DFT) and molecular dynamics approach. However, in KS-DFT, (i) scaling worsens with increasing temperature, and (ii) temperature dependence is usually neglected in the exchange-correlation (XC) functional. We present a derivation from first-principles which reduces the full many-body Hamiltonian to an average-atom model in the dilute gas limit, which significantly reduces the computational cost of the KS-DFT calculation. We also show preliminary results including a comparison of temperature-dependent and zero-temperature XC functionals.

  • Lecture (Conference) (Online presentation)
    APS March Meeting 2021, 15.-19.03.2021, Virtual, USA

Permalink: https://www.hzdr.de/publications/Publ-33613