Publications of Markus Rampp

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)

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)

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)

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)

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)

Muñoz, P. A.; Jain, N.; Farzalipour Tabriz, M.; Rampp, M.; Büchner, J.: Electron inertia effects in 3D hybrid-kinetic collisionless plasma turbulence. Physics of Plasmas 30, 092302 (2023)

Vance, J.; Xu, Z.-H.; Tretyakov, N.; Stuehn, T.; Rampp, M.; Eibl, S.; Junghans, C.; Brinkmann, A.: Code modernization strategies for short-range non-bonded molecular dynamics simulations. Computer Physics Communications 290, 108760 (2023)

Lu, H.; Koknat, G.; Yao, Y.; Hao, J.; Qin, X.; Xiao, C.; Song, R.; Merz, F.; Rampp, M.; Kokott, S. et al.; Carbogno, C.; Li, T.; Teeter, G.; Scheffler, M.; Berry, J. J.; Mitzi, D. B.; Blackburn, J. L.; Blum, V.; Beard, M. C.: Electronic impurity doping of a 2D hybrid lead iodide perovskite by Bi and Sn. PRX Energy 2 (2), 023010 (2023)

Weiland, M.; Bilato, R.; Sieglin, B.; Felici, F.; Giannone, L.; Kudlacek, O.; Rampp, M.; Scheffer, M.; Treutterer, W.; Zehetbauer, T. et al.; the ASDEX Upgrade Team; the EUROfusion MST Team: Real-time implementation of the high-fidelity NBI code RABBIT into the discharge control system of ASDEX Upgrade. Nuclear Fusion 63 (6), 066013 (2023)

Lalescu, C. C.; Bramas, B.; Rampp, M.; Wilczek, M.: An efficient particle tracking algorithm for large-scale parallel pseudo-spectral simulations of turbulence. Computer Physics Communications 278, 108406 (2022)

Jain, N.; Muñoz, P. A.; Farzalipour Tabriz, M.; Rampp, M.; Büchner, a. J.: Importance of accurate consideration of the electron inertia in hybrid-kinetic simulations of collisionless plasma turbulence: The 2D limit. Physics of Plasmas 29, 053902 (2022)

Gapsys, V.; Hahn, D. F.; Tresadern, G.; Mobley, D. L.; Rampp, M.; de Groot, a. B. L.: Pre-exascale computing of protein–ligand binding free energies with open source software for drug design. Journal of Chemical Information and Modeling 62 (5), pp. 1172 - 1177 (2022)

Lago, R. F.; Gastine, T.; Dannert, T.; Rampp, M.; Wicht, J.: MagIC v5.10: a two-dimensional message-passing interface (MPI) distribution for pseudo-spectral magnetohydrodynamics simulations in spherical geometry. Geoscientific Model Development 14 (12), pp. 7477 - 7495 (2021)

Ren, X.; Merz, F.; Jiang, H.; Yao, Y.; Rampp, M.; Lederer, H.; Blum, V.; Scheffler, M.: All-electron periodic G₀W₀ implementation with numerical atomic orbital basis functions: Algorithm and benchmarks. Physical Review Materials 5, 013807 (2021)

Li, Y.; Zhou, X.; Colnaghi, T.; Wei, Y.; Marek, A.; Li, H.; Bauer, S.; Rampp, M.; Stephenson, L. T.: Convolutional neural network-assisted recognition of nanoscale L1₂ ordered structures in face-centred cubic alloys. npj Computational Materials 7 (2021), 8 (2021)

von Toussaint, U.; Domínguez-Gutiérrez, F.J.; Compostella, M.; Rampp, M.: FaVAD: A software workflow for characterization and visualizing of defects in crystalline structures. Computer Physics Communications 262, 107816 (2020)

Rizzuto, F. P.; Naab, T.; Spurzem, R.; Giersz, M.; Ostriker, J. P.; Stone, N. C.; Wang, L.; Berczik, P.; Rampp, M.: Intermediate mass black hole formation in compact young massive star clusters. Monthly Notices of the Royal Astronomical Society 501 (4), pp. 5257 - 5273 (2020)

Ortiz, S.; Stanisic, L.; Rodriguez, B. A.; Rampp, M.; Hummer, G.; Cossio, P.: Validation tests for cryo-EM maps using an independent particle set. Journal of Structural Biology X 4, 100032 (2020)

Guther, K.; Anderson, R. J.; Blunt, N. S.; Bogdanov, N. A.; Cleland, D.; Dattani, N.; Dobrautz, W.; Ghanem, K.; Jeszenszki, P.; Liebermann, N. et al.; Manni, G. L.; Lozovoi, A. Y.; Luo, H.; Ma, D.; Merz, F.; Overy, C.; Rampp, M.; Kumar Pradipta, S.; Schwarz, L. R.; Shepherd, J. J.; Smart, S. D.; Vitale, E.; Weser, O.; Booth, G. H.; Alavi, a. A.: NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods. The Journal of Chemical Physics 153 (3), 034107 (2020)