The DIALECT(DIAbatic Locally Excited and Charge-Transfer states) software was designed to calculate the excited state properties and exciton dynamics of large molecular systems, including strong light-matter interactions between microcavities and molecular assemblies. It is developed in the group of Prof. Dr. Roland Mitrić at the University of Würzburg.
A short guide, which explains the installation and use of our program is available here.
Richard Einsele, Joscha Hoche and Roland Mitrić, Long-range corrected fragment molecular orbital density functional tight-binding method for excited states in large molecular systems, J. Chem. Phys., 2023, 158, 044121, https://doi.org/10.1063/5.0136844
Richard Einsele and Roland Mitrić, Nonadiabatic Exciton Dynamics and Energy Gradients in the Framework of FMO-LC-TDDFTB, J. Chem. Theory Comput., 2024, 20(15), 6587-6603, https://pubs.acs.org/doi/abs/10.1021/acs.jctc.4c00539
Richard Einsele, Luca Nils Philipp and Roland Mitrić, FMO-LC-TDDFTB method for excited states of large molecular assemblies in the strong light-matter coupling regime, J. Chem. Phys., 2024, 161, 154106, https://doi.org/10.1063/5.0231191
DIALECT is released under the GNU Lesser General Public License. For more information, see the included LICENSE file.