69 citations · 157 across the 11 of their papers we have counts for
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physics.comp-ph2022★ 12 cited
How good are recent density functionals for ground and excited states of one-electron systems?
Sebastian Schwalbe, Kai Trepte, Susi Lehtola
Sun et al. [J. Chem. Phys. 144, 191101 (2016)] suggested that common density functional approximations (DFAs) should exhibit large energy errors for excited states as a necessary c…
physics.chem-ph2022★ 2 cited
Effect of molecular and electronic geometries on the electronic density in FLO-SIC
Simon Liebing, Kai Trepte, Sebastian Schwalbe
Recently, Trepte et al. [J. Chem. Phys., vol. 155, 2021] pointed out the importance of analyzing dipole moments in the Fermi-Löwdin orbital (FLO) self-interaction correction (SIC)…
physics.comp-ph2022★ 13 cited
Data-driven and constrained optimization of semi-local exchange and non-local correlation functionals for materials and surface chemistry
Kai Trepte, Johannes Voss
Reliable predictions of surface chemical reaction energetics require an accurate description of both chemisorption and physisorption. Here, we present an empirical approach to simu…