6. Citation¶
A supplementary paper is available on arXiv. The following BibTeX key can be used
@Misc{Schulze2021,
author = {Schulze, Wanja T. and Schwalbe, Sebastian and Trepte, Kai and Gr{\"a}fe, Stefanie},
title = {eminus -- Pythonic electronic structure theory},
year = {2024},
doi = {10.48550/arXiv.2410.19438},
publisher = {arXiv},
}
To cite a specific version one can select and cite it with Zenodo.
6.1. Publications¶
The following publications have benefitted from eminus.
Ensemble Generalization of the Perdew–Zunger Self-Interaction Correction: A Way Out of Multiple Minima and Symmetry Breaking
S. Schwalbe, W. T. Schulze, K. Trepte, and S. Lehtola, J. Chem. Theory Comput. 20, 7144 (2024). doi:10.1021/acs.jctc.4c00694
Bound-State Breaking and the Importance of Thermal Exchange–Correlation Effects in Warm Dense Hydrogen
Z. Moldabekov, S. Schwalbe, M. Böhme, J. Vorberger, X. Shao, M. Pavanello, F. Graziani, T. Dornheim, J. Chem. Theory Comput. 20, 68 (2023). doi:10.1021/acs.jctc.3c00934
Bond formation insights into the Diels–Alder reaction: A bond perception and self-interaction perspective
W. T. Schulze, S. Schwalbe, K. Trepte, A. Croy, J. Kortus, S. Gräfe, J. Chem. Phys. 158, 164102 (2023). doi:10.1063/5.0145555
Domain-averaged Fermi holes: A self-interaction correction perspective
W. T. Schulze, ResearchGate (2021). doi:10.13140/RG.2.2.27958.42568/2