Zobrazeno 1 - 10
of 70
pro vyhledávání: '"Lass, Michael"'
At large scales, quantum systems may become advantageous over their classical counterparts at performing certain tasks. Developing tools to analyse these systems at the relevant scales, in a manner consistent with quantum mechanics, is therefore crit
Externí odkaz:
http://arxiv.org/abs/2404.02844
Autor:
Van Hirtum, Lennart, De Causmaecker, Patrick, Goemaere, Jens, Kenter, Tobias, Riebler, Heinrich, Lass, Michael, Plessl, Christian
This preprint makes the claim of having computed the $9^{th}$ Dedekind Number. This was done by building an efficient FPGA Accelerator for the core operation of the process, and parallelizing it on the Noctua 2 Supercluster at Paderborn University. T
Externí odkaz:
http://arxiv.org/abs/2304.03039
Autor:
Schade, Robert, Kenter, Tobias, Elgabarty, Hossam, Lass, Michael, Kühne, Thomas D., Plessl, Christian
The non-orthogonal local submatrix method applied to electronic-structure based molecular dynamics simulations is shown to exceed 1.1 EFLOP/s in FP16/FP32 mixed floating-point arithmetic when using 4,400 NVIDIA A100 GPUs of the Perlmutter system. Thi
Externí odkaz:
http://arxiv.org/abs/2205.12182
Autor:
Schade, Robert, Kenter, Tobias, Elgabarty, Hossam, Lass, Michael, Schütt, Ole, Lazzaro, Alfio, Pabst, Hans, Mohr, Stephan, Hutter, Jürg, Kühne, Thomas D., Plessl, Christian
We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods or novel neural network and machine learning poten
Externí odkaz:
http://arxiv.org/abs/2104.08245
Autor:
Lass, Michael1 (AUTHOR) michael.lass@uni-paderborn.de, Kenter, Tobias1 (AUTHOR) kenter@uni-paderborn.de, Plessl, Christian1 (AUTHOR) christian.plessl@uni-paderborn.de, Brehm, Martin2 (AUTHOR) martin_brehm@gmx.de
Publikováno v:
Entropy. Apr2024, Vol. 26 Issue 4, p322. 21p.
Electronic structure calculations based on density-functional theory (DFT) represent a significant part of today's HPC workloads and pose high demands on high-performance computing resources. To perform these quantum-mechanical DFT calculations on co
Externí odkaz:
http://arxiv.org/abs/2004.10811
Autor:
Kühne, Thomas D., Iannuzzi, Marcella, Del Ben, Mauro, Rybkin, Vladimir V., Seewald, Patrick, Stein, Frederick, Laino, Teodoro, Khaliullin, Rustam Z., Schütt, Ole, Schiffmann, Florian, Golze, Dorothea, Wilhelm, Jan, Chulkov, Sergey, Bani-Hashemian, Mohammad Hossein, Weber, Valéry, Borstnik, Urban, Taillefumier, Mathieu, Jakobovits, Alice Shoshana, Lazzaro, Alfio, Pabst, Hans, Müller, Tiziano, Schade, Robert, Guidon, Manuel, Andermatt, Samuel, Holmberg, Nico, Schenter, Gregory K., Hehn, Anna, Bussy, Augustin, Belleflamme, Fabian, Tabacchi, Gloria, Glöß, Andreas, Lass, Michael, Bethune, Iain, Mundy, Christopher J., Plessl, Christian, Watkins, Matt, VandeVondele, Joost, Krack, Matthias, Hutter, Jürg
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling electronic
Externí odkaz:
http://arxiv.org/abs/2003.03868
In scientific computing, the acceleration of atomistic computer simulations by means of custom hardware is finding ever growing application. A major limitation, however, is that the high efficiency in terms of performance and low power consumption en
Externí odkaz:
http://arxiv.org/abs/1907.08497
Autor:
Schade, Robert, Kenter, Tobias, Elgabarty, Hossam, Lass, Michael, Schütt, Ole, Lazzaro, Alfio, Pabst, Hans, Mohr, Stephan, Hutter, Jürg, Kühne, Thomas D., Plessl, Christian
Publikováno v:
In Parallel Computing July 2022 111
We present the submatrix method, a highly parallelizable method for the approximate calculation of inverse p-th roots of large sparse symmetric matrices which are required in different scientific applications. We follow the idea of Approximate Comput
Externí odkaz:
http://arxiv.org/abs/1710.10899