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ORCIDThomas D. Kühne
Person information
- affiliation: University of Paderborn, Department of Chemistry, Germany
Other persons with the same name
- Thomas Kühne 0001
![[0000-0002-7674-2209]](https://dblp.dagstuhl.de/img/orcid-mark.12x12.png "0000-0002-7674-2209")
— Victoria University of Wellington, New Zealand - Thomas Kühne 0002 — TU Berlin, Germany
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2020 – today
- 2023
[j10]Varadarajan Rengaraj, Sebastian Jost, Franz Bethke, Christian Plessl, Hossein Mirhosseini, Andrea Walther, Thomas D. Kühne:
A Two-Step Machine Learning Method for Predicting the Formation Energy of Ternary Compounds. Comput. 11(5): 95 (2023)- [j9]Robert Schade, Tobias Kenter, Hossam Elgabarty, Michael Lass, Thomas D. Kühne, Christian Plessl:
Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics. Int. J. High Perform. Comput. Appl. 37(5): 530-538 (2023) - [c6]Xin Wu, Tobias Kenter, Robert Schade, Thomas D. Kühne, Christian Plessl:
Computing and Compressing Electron Repulsion Integrals on FPGAs. FCCM 2023: 162-173 - [i8]Xin Wu, Tobias Kenter, Robert Schade, Thomas D. Kühne, Christian Plessl:
Computing and Compressing Electron Repulsion Integrals on FPGAs. CoRR abs/2303.13632 (2023) - 2022
- [j8]Robert Schade, Tobias Kenter, Hossam Elgabarty, Michael Lass, Ole Schütt, Alfio Lazzaro, Hans Pabst, Stephan Mohr, Jürg Hutter, Thomas D. Kühne, Christian Plessl:
Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms. Parallel Comput. 111: 102920 (2022) - [i7]Thomas D. Kühne, Christian Plessl, Robert Schade, Ole Schütt:
CP2K on the road to exascale. CoRR abs/2205.14741 (2022) - 2021
- [c5]Arjun Ramaswami, Tobias Kenter, Thomas D. Kühne, Christian Plessl:
Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing. ARC 2021: 285-294 - [i6]Robert Schade, Tobias Kenter, Hossam Elgabarty, Michael Lass, Ole Schütt, Alfio Lazzaro, Hans Pabst, Stephan Mohr, Jürg Hutter, Thomas D. Kühne, Christian Plessl:
Enabling Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms. CoRR abs/2104.08245 (2021) - 2020
- [j7]Varadarajan Rengaraj, Michael Lass, Christian Plessl, Thomas D. Kühne:
Accurate Sampling with Noisy Forces from Approximate Computing. Comput. 8(2): 39 (2020) - [c4]Arjun Ramaswami, Tobias Kenter, Thomas D. Kühne, Christian Plessl:
Efficient Ab-Initio Molecular Dynamic Simulations by Offloading Fast Fourier Transformations to FPGAs. FPL 2020: 353-354 - [c3]Michael Lass, Robert Schade, Thomas D. Kühne, Christian Plessl:
A submatrix-based method for approximate matrix function evaluation in the quantum chemistry code CP2K. SC 2020: 80 - [i5]Michael Lass, Robert Schade, Thomas D. Kühne, Christian Plessl:
A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K. CoRR abs/2004.10811 (2020) - [i4]Arjun Ramaswami, Tobias Kenter, Thomas D. Kühne, Christian Plessl:
Efficient Ab-Initio Molecular Dynamic Simulations by Offloading Fast Fourier Transformations to FPGAs. CoRR abs/2006.08435 (2020)
2010 – 2019
- 2019
- [j6]Patrick Müller, Kristof Karhan, Matthias Krack, Uwe Gerstmann, Wolf Gero Schmidt, Matthias Bauer, Thomas D. Kühne:
Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. J. Comput. Chem. 40(5): 712-716 (2019) - [i3]Varadarajan Rengaraj, Michael Lass, Christian Plessl, Thomas D. Kühne:
Accurate Sampling with Noisy Forces from Approximate Computing. CoRR abs/1907.08497 (2019) - 2018
- [j5]Michael Lass, Thomas D. Kühne, Christian Plessl:
Using Approximate Computing for the Calculation of Inverse Matrix pth Roots. IEEE Embed. Syst. Lett. 10(2): 33-36 (2018) - [j4]Sam Azadi, Ranber Singh, Thomas D. Kühne:
Nuclear quantum effects induce metallization of dense solid molecular hydrogen. J. Comput. Chem. 39(5): 262-268 (2018) - [c2]Michael Lass, Stephan Mohr, Hendrik Wiebeler, Thomas D. Kühne, Christian Plessl:
A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices. PASC 2018: 7:1-7:11 - 2017
- [j3]Andreas Lücke, Uwe Gerstmann, Thomas D. Kühne, Wolf Gero Schmidt:
Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. J. Comput. Chem. 38(26): 2276-2282 (2017) - [i2]Michael Lass, Thomas D. Kühne, Christian Plessl:
Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots. CoRR abs/1703.02283 (2017) - [i1]Michael Lass, Stephan Mohr, Thomas D. Kühne, Christian Plessl:
A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices. CoRR abs/1710.10899 (2017) - 2016
- [j2]Andreas Köster, Thomas Spura, Gábor Rutkai, Jan Kessler, Hendrik Wiebeler, Jadran Vrabec, Thomas D. Kühne:
Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations. J. Comput. Chem. 37(19): 1828-1838 (2016) - [c1]Thomas Kühne, Heiko Hamann, Svetlana Arifulina, Gregor Engels:
Patterns for Constructing Mutation Operators: Limiting the Search Space in a Software Engineering Application. EuroGP 2016: 278-293 - 2015
- [j1]Pouya Partovi-Azar, Thomas D. Kühne:
Efficient "On-the-Fly" calculation of Raman Spectra from Ab-Initio molecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water. J. Comput. Chem. 36(29): 2188-2192 (2015)
Coauthor Index
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