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11 Publications
2024 | Journal Article | LibreCat-ID: 53663 | 
Bauer, Carsten, Tobias Kenter, Michael Lass, Lukas Mazur, Marius Meyer, Holger Nitsche, Heinrich Riebler, et al. “Noctua 2 Supercomputer.” Journal of Large-Scale Research Facilities 9 (2024). https://doi.org/10.17815/jlsrf-8-187 .
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2023 | Conference Paper | LibreCat-ID: 43228
Wu, Xin, Tobias Kenter, Robert Schade, Thomas Kühne, and Christian Plessl. “Computing and Compressing Electron Repulsion Integrals on FPGAs.” In 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM), 162–73, 2023. https://doi.org/10.1109/FCCM57271.2023.00026.
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2023 | Journal Article | LibreCat-ID: 45361 |
Schade, Robert, Tobias Kenter, Hossam Elgabarty, Michael Lass, Thomas Kühne, and Christian Plessl. “Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular Dynamics.” The International Journal of High Performance Computing Applications, 2023. https://doi.org/10.1177/10943420231177631.
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2022 | Preprint | LibreCat-ID: 32404
Kühne, Thomas, Christian Plessl, Robert Schade, and Ole Schütt. “CP2K on the Road to Exascale.” ArXiv:2205.14741, 2022.
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2022 | Journal Article | LibreCat-ID: 33226 |
Schade, Robert, Carsten Bauer, Konstantin Tamoev, Lukas Mazur, Christian Plessl, and Thomas Kühne. “Parallel Quantum Chemistry on Noisy Intermediate-Scale Quantum Computers.” Phys. Rev. Research 4 (2022): 033160. https://doi.org/10.1103/PhysRevResearch.4.033160.
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2022 | Journal Article | LibreCat-ID: 33684 |
Schade, Robert, Tobias Kenter, Hossam Elgabarty, Michael Lass, Ole Schütt, Alfio Lazzaro, Hans Pabst, et al. “Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms.” Parallel Computing 111 (2022). https://doi.org/10.1016/j.parco.2022.102920.
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2020 | Journal Article | LibreCat-ID: 16277 |
Kühne, Thomas, Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” The Journal of Chemical Physics 152, no. 19 (2020). https://doi.org/10.1063/5.0007045.
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2020 | Conference Paper | LibreCat-ID: 16898
Lass, Michael, Robert Schade, Thomas Kühne, and Christian Plessl. “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K.” In Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), 1127–40. Los Alamitos, CA, USA: IEEE Computer Society, 2020. https://doi.org/10.1109/SC41405.2020.00084.
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