69 citations · 157 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…
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)…
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…
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…
Electronic and magnetic properties of Co_n Mo_m nanoclusters with n+m = x and 2<=x<=6 atoms from DFT calculations
Simon Liebing, Claudia Martin, Kai Trepte +1
We present the results of the density functional theory study of Co_n Mo_m nanoclusters with n+m=x and 2<=x<=6 atoms on the all-electron level using the generalized gradient approx…