Computing the mean ionization state with average-atom models


Computing the mean ionization state with average-atom models

Callow, T. J.; Kraisler, E.; Cangi, A.

Average-atom (AA) models are an important tool in the modelling of warm dense matter, being both a computationally cheap and conceptually straightforward alternative to full DFT MD simulations. AA models are typically based on a common premise - namely, an atom immersed in a plasma environment - but use a range of different assumptions and approximations, which can cause inconsistent predictions for various properties. In this talk, I will compare results across several models, differing for example in their choice of boundary conditions and exchange-correlation functional. I will focus on the mean ionization state (MIS), an important property in WDM. I will compare different methods for computing the MIS, including methods which are historically popular and still widely-used in AA codes, and also consider more novel approaches using the electron localization function and Kubo-Greenwood formalism. If time permits, these results with also be compared with results from full DFT-MD simulations.

  • Lecture (Conference)
    DFT Methods for Matter under Extreme Conditions, 21.02.2022, Görlitz, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-34415
Publ.-Id: 34415