Feb 21 – 22, 2022
Europe/Berlin timezone

Comparing time-dependent DFT and average atom methods in the warm dense regime

Feb 22, 2022, 4:00 PM


Benigna Untermarkt 1 02826 Görlitz Germany
Invited lecture Session 4


Andrew Baczewski (Sandia National Laboratories)


Real-time time-dependent density functional theory (TDDFT) has been wildly successful in many contexts, but it is likely to remain far too expensive to be used in tabulating materials properties for the plasma physics codes used to design inertial fusion experiments or other systems with many orders of magnitude of variation in density and temperature. For that task, average atom (AA) models are orders of magnitude more efficient but their accuracy depends on choices concerning the treatment of electron-ion collisions and the partitioning of electrons into bound and free populations. I will compare TDDFT and AA for two observables - the dynamic structure factor and electron stopping power - focusing on aluminum and iron in the warm dense regime. TDDFT corroborates the use of improved collisional models in AA, as well as the adoption of a scheme for treating bound and free electrons consistently as they change their identities under the influence of thermodynamic conditions (e.g., pressure ionization).

Primary author

Andrew Baczewski (Sandia National Laboratories)


Thomas Hentschel Alina Kononov Stephanie Hansen

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