Publications by MPCDF

Hourahine, B.; Berdakin, M.; Bich, J. A.; Bonafé, F. P.; Camacho, C.; Cui, Q.; Deshaye, M. Y.; Mirón, G. D.; Ehlert, S.; Elstner, M. et al.; Frauenheim, T.; Goldman, N.; León, R. A. G.; van der Heide, T.; Irle, S.; Kowalczyk, T.; Kubař, T.; Lee, I. S.; Lien-Medrano, C. R.; Maryewski, A.; Melson, T.; Min, S. K.; Niehaus, T.; Niklasson, A. M. N.; Pecchia, A.; Reuter, K.; Sánchez, C. G.; Scheurer, C.; Sentef, M. A.; Stishenko, P. V.; Vuong, V. Q.; Aradi, B.: Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations. The Journal of Physical Chemistry A (2025)

Kutzner, C.; Miletić, V.; Rodríguez, K. P.; Rampp, M.; Hummer, G.; de Groot, B. L.; Grubmüller, H.: Scaling of the GROMACS Molecular Dynamics Code to 65k CPU Cores on an HPC Cluster. Journal of Computational Chemistry 46 (5), e70059 (2025)

Bonafé, F. P.; Albar, E. I.; Ohlmann, S. T.; Kosheleva, V. P.; Bustamante, C. M.; Troisi, F.; Rubio, A.; Appel, H.: Full minimal coupling Maxwell-TDDFT: An ab initio framework for light-matter interaction beyond the dipole approximation. Physical Review B 111 (8), 085114 (2025)

Ruzicka, J.; Asch, C.; Meneses, E.; Rampp, M.; Laure, E.: A Study of Performance Portability in Plasma Physics Simulations. In: High Performance Computing: 11th Latin American High Performance Computing Conference CARLA 2024 Santiago de Chile, Chile, September 30 – October 4, 2024 Revised Selected Papers, pp. 19 - 35 (Eds. Li, G.; Filipe, J.). 11th Latin American High Performance Computing Conference CARLA 2024, Santiago de Chile, Chile, September 30, 2024 - October 04, 2024. Springer Cham, Midtown Manhattan, New York City (2025)