16 citations
- Center for Advanced Systems UnderstandingDE3 papers
- Friedrich Schiller University JenaDE3 papers
- Helmholtz-Zentrum Dresden-RossendorfDE3 papers
- TU Bergakademie FreibergDE2 papers
- Molecular Sciences Software InstituteUS1 paper
- Oklahoma State UniversityUS1 paper
- Taiwan Semiconductor Manufacturing Company (Taiwan)TW1 paper
- University of CalabriaIT1 paper
- University of HelsinkiFI1 paper
- University of PisaIT1 paper
6 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…
Hopfion Dynamics in Chiral Magnets
Zulfidin Khodzhaev, Emrah Turgut
Resonant spin dynamics of topological spin textures are correlated with their topological nature, which can be employed to understand this nature. In this study, we present resonan…
Barrier Lowering and Backscattering Extraction in Short-Channel MOSFETs
Gino Giusi, Giuseppe Iannaccone, Debrabata Maji +1
In this work we propose a fully experimental method to extract the barrier lowering in short-channel saturated MOSFETs using the Lundstrom backscattering transport model in a one s…