69 citations · 153 across the 11 of their papers we have counts for
11 papers
eminus -- Pythonic electronic structure theory
Wanja Timm Schulze, Sebastian Schwalbe, Kai Trepte +1
In current electronic structure research endeavors such as warm dense matter or machine learning applications, efficient development necessitates non-monolithic software, providing…
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…
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…
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)…
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…
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…
Mechanical, elastic and thermodynamic properties of crystalline lithium silicides
Sebastian Schwalbe, Thomas Gruber, Kai Trepte +3
We investigate crystalline thermodynamic stable lithium silicides phases (LixSiy) with density functional theory (DFT) and a force-field method based on modified embedded atoms (ME…
Ab initio electronic structure and optical conductivity of bismuth tellurohalides
Sebastian Schwalbe, René Wirnata, Ronald Starke +2
We investigate the electronic structure, dielectric and optical properties of bismuth tellurohalides BiTeX (X = I, Cl, Br) by means of all-electron density functional theory. In pa…