Publications by MPCDF

Eibl, S.; Yao, Y.; Scheffler, M.; Rampp, M.; Ghiringhelli, L. M.; Purcell*, T. A. R.: A high-performance and portable implementation of the SISSO method for CPUs and GPUs. Machine Learning: Science and Technology 6 (4), 047001 (2025)

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)

Vetter, M.; Röpke, F. K.; Schneider, F. R. N.; Pakmor, R.; Ohlmann, S. T.; Lau, M. Y. M.; Andrassy, R.: From spherical stars to disk-like structures: 3D common-envelope evolution of massive binaries beyond inspiral. ASTRONOMY & ASTROPHYSICS 691, A244 (2024)

Pakmor, R.; Pelisoli, I.; Justham, S.; Rajamuthukumar, A. S.; Röpke, F. K.; Schneider, F. R. N.; de Mink, S. E.; Ohlmann, S. T.; Podsiadlowski, P.; Morán-Fraile, J. et al.; Vetter, M.; Andrassy, R.: Large-scale ordered magnetic fields generated in mergers of helium white dwarfs. ASTRONOMY & ASTROPHYSICS 691, A179 (2024)

Yu, J.; Wang, Z.; Saksena, A.; Wei, S.; Wei, Y.; Colnaghi, T.; Marek, A.; Rampp, M.; Song, M.; Gault, B. et al.; Li, Y.: 3D deep learning for enhanced atom probe tomography analysis of nanoscale microstructures. Acta Materialia 278, 120280 (2024)

Krushevska, V.; Shugarov, S.; Ochner, P.; Kuznyetsova, Y.; Petrov, M.; Kroll, P.: Investigation of WZ Sge-type Dwarf Nova ASASSN-19oc: Optical Spectroscopy and Multicolor Light Curve Analysis. Research in Astronomy and Astrophysics 24 (8), 085002 (2024)

Kokott, S.; Merz, F.; Yao, Y.; Carbogno, C.; Rossi, M.; Havu, V.; Rampp, M.; Scheffler, M.; Blum, V.: Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms. The Journal of Chemical Physics 161 (2), 024112 (2024)

Meyer, D. M.-A.; Velázquez, P. F.; Pohl, M.; Egberts, K.; Petrov, M.; Villagran, M. A.; Torres, D. F.; Batzofin, R.: Supernova remnants of red supergiants: From barrels to loops. Astronomy and Astrophysics 687, A127 (2024)

Bauer, S.; Benner, P.; Bereau, T.; Blum, V.; Boley, M.; Carbogno, C.; Catlow, C. R. A.; Dehm, G.; Eibl, S.; Ernstorfer, R. et al.; Fekete, Á.; Foppa, L.; Fratzl, P.; Freysoldt, C.; Gault, B.; Ghiringhelli, L. M.; Giri, S. K.; Gladyshev, A.; Goyal, P.; Hattrick-Simpers, J.; Kabalan, L.; Karpov, P.; Khorrami, M. S.; Koch, C. T.; Kokott, S.; Kosch, T.; Kowalec, I.; Kremer, K.; Leitherer, A.; Li, Y.; Liebscher, C. H.; Logsdail, A. J.; Lu, Z.; Luong, F.; Marek, A.; Merz, F.; Mianroodi, J. R.; Neugebauer, J.; Pei, Z.; Purcell, T. A. R.; Raabe, D.; Rampp, M.; Rossi, M.; Rost, J.-M.; Saal, J.; Saalmann, U.; Sasidhar, K. N.; Saxena, A.; Sbailò, L.; Scheidgen, M.; Schloz, M.; Schmidt, D. F.; Teshuva, S.; Trunschke, A.; Wei, Y.; Weikum, G.; Xian, R. P.; Yao, Y.; Yin, J.; Zhao, M.; Scheffler, M.: Roadmap on data-centric materials science. Modelling and Simulation in Materials Science and Engineering 32 (6), 063301 (2024)

Cruz-León, S.; Majtner, T.; Hoffmann, P. C.; Kreysing, J. P.; Kehl, S.; Tuijtel, M. W.; Schaefer, S. L.; Geißler, K.; Beck, M.; Turoňová, B. et al.; Hummer, G.: High-confidence 3D template matching for cryo-electron tomography. Nature Communications 2024 (15), 3992 (2024)

Wlazlowski, G.; Forbes, M. M.; Sarkar, S. R.; Marek, A.; Szpindler, M.: Fermionic quantum turbulence: Pushing the limits of high-performance computing. PNAS Nexus 3 (5), pgae160 (2024)

Ryu, T.; Seoane, P. A.; Taylor, A. M.; Ohlmann, S. T.: Collisions of red giants in galactic nuclei. Monthly Notices of the Royal Astronomical Society 528 (4), pp. 6193 - 6209 (2024)

Tsai, Y.-X.; Chang, N.-E.; Reuter, K.; Chang, H.-T.; Yang, T.-J.; von Bülow, S.; Sehrawat, V.; Zerrouki, N.; Tuffery, M.; Gecht, M. et al.; Grothaus, I. L.; Ciacchi, L. C.; Wang, Y.-S.; Hsu, M.-F.; Khoo, K.-H.; Hummer, G.; Hsu, S.-T. D.; Hanus, C.; Sikora, M.: Rapid simulation of glycoprotein structures by grafting and steric exclusion of glycan conformer libraries. Cell 187 (5), pp. 1296 - 1311 (2024)

Arnold, E.; Berg-Weiß, A.; Grossmann, Y. V.; Grummann, M.; Hachinger, S.; Klopova, O.; Leiminger, L.; Munke, J.; Spenger, M.; Zastrow, T. et al.; Wachtler, T.; Wolter, C.: RDMUC: Various Approaches to Research Data Repositories in Munich. ABI Technik 44 (1), pp. 28 - 38 (2024)

Morán-Fraile, J.; Röpke, F. K.; Pakmor, R.; Aloy, M. A.; Ohlmann, S. T.; Schneider, F. R. N.; Leidi, G.; Lioutas, G.: Self-consistent magnetohydrodynamic simulation of jet launching in a neutron star – white dwarf merger. Astronomy and Astrophysics 681, A41 (2024)

Li, Y.; Wei, Y.; Wang, Z.; Liu, X.; Colnaghi, T.; Han, L.; Rao, Z.; Zhou, X.; Huber, L.; Dsouza, R. et al.; Gong, Y.; Neugebauer, J.; Marek, A.; Rampp, M.; Bauer, S.; Li, H.; Baker, I.; Gault, L. T. S. .: Quantitative three-dimensional imaging of chemical short-range order via machine learning enhanced atom probe tomography. Nature Communications 14 (1), 7410 (2023)

Rao, Z.; Li, Y.; Zhang, H.; Colnaghi, T.; Marek, A.; Rampp, M.; Gault, B.: Direct recognition of crystal structures via three-dimensional convolutional neural networks with high accuracy and tolerance to random displacements and missing atoms. Scripta Materialia 234, 115542 (2023)

Schild, N.; Räth, M.; Eibl, S.; Hallatschek, K.; Kormann, K.: A performance portable implementation of the semi-Lagrangian algorithm in six dimensions. Computer Physics Communications 295, 108973 (2023)