1.3k citations · 2.5k across the 25 of their papers we have counts for
25 papers
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…
Chemical bonding theories as guides for self-interaction corrected solutions: multiple local minima and symmetry breaking
Kai Trepte, Sebastian Schwalbe, Simon Liebing +5
Fermi--Löwdin orbitals (FLO) are a special set of localized orbitals, which have become commonly used in combination with the Perdew--Zunger self-interaction correction (SIC) in th…
Electronic structure and transport properties of coupled CdS/ZnSe quantum dots
Simon Liebing, Torsten Hahn, Jens Kortus +3
Electronic structure and transport characteristics of coupled CdS and ZnSe quantum dots are studied using density functional theory and non equilibrium Greens function method respe…
PyFLOSIC: Python-based Fermi-Löwdin orbital self-interaction correction
Sebastian Schwalbe, Lenz Fiedler, Jakob Kraus +3
We present PyFLOSIC, an open-source, general-purpose Python implementation of the Fermi-Löwdin orbital self-interaction correction (FLO-SIC), which is based on the Python simulatio…
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…
Wavevector-dependent optical properties from wavevector-independent proper conductivity tensor
Ronald Starke, Giulio A. H. Schober, René Wirnata +1
We discuss the calculation of the refractive index by means of the ab initio scalar dielectric function and point out its inherent limitations. To overcome these, we start from the…