A Sparse SCF algorithm and its parallel implementation: Application to DFTB. - Anthony Scemama; Nicolas Renon; Mathias Rapacioli (CoRR, 2014)

Periodic DFTB for Supported Clusters: Implementation and Application on Benzene Dimers Deposited on Graphene. - Mathias Rapacioli; Nathalie Tarrat (Comput., 2022)

Exploring Molecular Energy Landscapes by Coupling the DFTB Potential with a Tree-Based Stochastic Algorithm: Investigation of the Conformational Diversity of Phthalates. - Valentin Milia; Nathalie Tarrat; Christophe Zanon; Juan Cortés; Mathias Rapacioli (J. Chem. Inf. Model., 2024)