69 citations · 153 across the 11 of their papers we have counts for
5 papers · 1 filter
Ensemble Generalization of the Perdew-Zunger Self-Interaction Correction: a Way Out of Multiple Minima and Symmetry Breaking
Sebastian Schwalbe, Wanja Timm Schulze, Kai Trepte +1
The Perdew-Zunger (PZ) self-interaction correction (SIC) is an established tool to correct unphysical behavior in density functional approximations. Yet, PZ-SIC is well-known to so…
Bound state breaking and the importance of thermal exchange-correlation effects in warm dense hydrogen
Zhandos Moldabekov, Sebastian Schwalbe, Maximilian Böhme +5
Hydrogen at extreme temperatures and pressures is ubiquitous throughout our universe and naturally occurs in a variety of astrophysical objects. In addition, it is of key relevance…
Bond formation insights into the Diels-Alder reaction: A bond perception and self-interaction perspective
Wanja Timm Schulze, Sebastian Schwalbe, Kai Trepte +3
The behavior of electrons during bond formation and breaking cannot commonly be accessed from experiments. Thus, bond perception is often based on chemical intuition or rule-based…
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)…
Stretched or noded orbital densities and self-interaction correction in density functional theory
Chandra Shahi, Puskar Bhattarai, Kamal Wagle +17
Semi-local approximations to the density functional for the exchange-correlation energy of a many-electron system necessarily fail for lobed one-electron densities, including not o…