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18 Publications
2024 | Journal Article | LibreCat-ID: 53474
M. Lass, T. Kenter, C. Plessl, and M. Brehm, “Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations,” Entropy, vol. 26, no. 4, Art. no. 322, 2024, doi: 10.3390/e26040322.
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2024 | Journal Article | LibreCat-ID: 53663 | 
C. Bauer et al., “Noctua 2 Supercomputer,” Journal of large-scale research facilities, vol. 9, 2024, doi: 10.17815/jlsrf-8-187 .
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2023 | Journal Article | LibreCat-ID: 45361 |
R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, and C. Plessl, “Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics,” The International Journal of High Performance Computing Applications, Art. no. 109434202311776, 2023, doi: 10.1177/10943420231177631.
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2022 | Journal Article | LibreCat-ID: 33684 |
R. Schade et al., “Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms,” Parallel Computing, vol. 111, Art. no. 102920, 2022, doi: 10.1016/j.parco.2022.102920.
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2020 | Conference Paper | LibreCat-ID: 16898
M. Lass, R. Schade, T. Kühne, and C. 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), Atlanta, GA, US, 2020, pp. 1127–1140, doi: 10.1109/SC41405.2020.00084.
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| arXiv
2020 | Journal Article | LibreCat-ID: 12878 |
V. Rengaraj, M. Lass, C. Plessl, and T. Kühne, “Accurate Sampling with Noisy Forces from Approximate Computing,” Computation, vol. 8, no. 2, Art. no. 39, 2020, doi: 10.3390/computation8020039.
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| arXiv
2020 | Journal Article | LibreCat-ID: 16277 |
T. Kühne et al., “CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations,” The Journal of Chemical Physics, vol. 152, no. 19, Art. no. 194103, 2020, doi: 10.1063/5.0007045.
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