..
   SPDX-FileCopyrightText: 2021 The eminus developers
   SPDX-License-Identifier: Apache-2.0

.. _citation:

Citation
********

A supplementary paper is available on `arXiv <https://arxiv.org/abs/2410.19438>`_. The following BibTeX key can be used

.. code-block:: TeX

  @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 <https://doi.org/10.5281/zenodo.5720635>`_.

Publications
============

The following publications have benefitted from eminus.

.. card:: Ensemble Generalization of the Perdew–Zunger Self-Interaction Correction: A Way Out of Multiple Minima and Symmetry Breaking
    :link: https://pubs.acs.org/doi/full/10.1021/acs.jctc.4c00694

    | S. Schwalbe, W. T. Schulze, K. Trepte, and S. Lehtola, J. Chem. Theory Comput. 20, 7144 (2024). doi:10.1021/acs.jctc.4c00694

.. card:: Bound-State Breaking and the Importance of Thermal Exchange–Correlation Effects in Warm Dense Hydrogen
    :link: https://pubs.acs.org/doi/full/10.1021/acs.jctc.3c00934

    | 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

.. card:: Bond formation insights into the Diels–Alder reaction: A bond perception and self-interaction perspective
    :link: https://pubs.aip.org/aip/jcp/article/158/16/164102/2884948/Bond-formation-insights-into-the-Diels-Alder

    | W. T. Schulze, S. Schwalbe, K. Trepte, A. Croy, J. Kortus, S. Gräfe, J. Chem. Phys. 158, 164102 (2023). doi:10.1063/5.0145555

.. card:: Domain-averaged Fermi holes: A self-interaction correction perspective
    :link: https://www.researchgate.net/publication/356537762_Domain-averaged_Fermi_holes_A_self-interaction_correction_perspective

    | W. T. Schulze, ResearchGate (2021). doi:10.13140/RG.2.2.27958.42568/2