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physics.chem-ph2022★ 30 cited
Non-empirical mixing coefficient for hybrid XC functionals from analysis of the XC kernel
Zhandos A. Moldabekov, Mani Lokamani, Jan Vorberger +2
We present an analysis of the static exchange-correlation (XC) kernel computed from hybrid functionals with a single mixing coefficient such as PBE0 and PBE0-1/3. We break down the…
physics.chem-ph2022★ 27 cited
Assessing the accuracy of hybrid exchange-correlation functionals for the density response of warm dense electrons
Zhandos A. Moldabekov, Mani Lokamani, Jan Vorberger +2
We assess the accuracy of common hybrid exchange-correlation (XC) functionals (PBE0, PBE0-1/3, HSE06, HSE03, and B3LYP) within Kohn-Sham density functional theory (KS-DFT) for the…