First-principles derivation and properties of density-functional average-atom models

Finite-temperature Kohn-Sham density functional theory (KS-DFT) is a widely-used method in warm dense matter (WDM) simulations and diagnostics. Unfortunately, full KS-DFT-molecular dynamics models scale unfavourably with temperature and there remains uncertainty regarding the performance of existing...

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Bibliographic Details

Published in:	Physical Review Research
Main Authors:	T. J. Callow, S. B. Hansen, E. Kraisler, A. Cangi
Format:	Article
Language:	English
Published:	American Physical Society 2022-04-01
Online Access:	http://doi.org/10.1103/PhysRevResearch.4.023055