Thomas D. Kühne

Publication Activity (10 Years)

Years Active: 2015-2024
Publications (10 Years): 25

Top Topics

Massively Parallel

Molecular Dynamics

Sparse Matrices

Top Venues

J. Comput. Chem.

MoDELS (Companion)

Publications

Wilfried Yves Hamilton Adoni, Junaidh Shaik Fareedh, Sandra Lorenz, Richard Gloaguen, Thomas D. Kühne
Autotarget*: A Distributed Robot Operating System Framework for Autonomous Aerial Swarms. UR (2024)
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) (2023)
Thomas D. Kühne, Manfred A. Jeusfeld
The MULTI Warehouse Challenge. MoDELS (Companion) (2023)
Robert Schade, Tobias Kenter, Hossam Elgabarty, Michael Lass, Thomas D. Kühne, Christian Plessl
molecular dynamics. Int. J. High Perform. Comput. Appl. 37 (5) (2023)
Xin Wu, Tobias Kenter, Robert Schade, Thomas D. Kühne, Christian Plessl
Computing and Compressing Electron Repulsion Integrals on FPGAs. FCCM (2023)
Xin Wu, Tobias Kenter, Robert Schade, Thomas D. Kühne, Christian Plessl
Computing and Compressing Electron Repulsion Integrals on FPGAs. CoRR (2023)
João Paulo A. Almeida, Thomas D. Kühne, Marco Montali
Special Issue on Multi-Level Modeling Process Challenge Editorial. Enterp. Model. Inf. Syst. Archit. Int. J. Concept. Model. 17 (2022)
Thomas D. Kühne, Christian Plessl, Robert Schade, Ole Schütt
CP2K on the road to exascale. CoRR (2022)
Robert Schade, Tobias Kenter, Hossam Elgabarty, Michael Lass, Ole Schütt, Alfio Lazzaro, Hans Pabst, Stephan Mohr, Jürg Hutter, Thomas D. Kühne, Christian Plessl
molecular dynamics simulations with hundreds of millions of atoms. Parallel Comput. 111 (2022)
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 (2021)
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)
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 (2020)
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)
Arjun Ramaswami, Tobias Kenter, Thomas D. Kühne, Christian Plessl
Efficient Ab-Initio Molecular Dynamic Simulations by Offloading Fast Fourier Transformations to FPGAs. FPL (2020)
Varadarajan Rengaraj, Michael Lass, Christian Plessl, Thomas D. Kühne
Accurate Sampling with Noisy Forces from Approximate Computing. Comput. 8 (2) (2020)
Arjun Ramaswami, Tobias Kenter, Thomas D. Kühne, Christian Plessl
Efficient Ab-Initio Molecular Dynamic Simulations by Offloading Fast Fourier Transformations to FPGAs. CoRR (2020)
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) (2019)
Varadarajan Rengaraj, Michael Lass, Christian Plessl, Thomas D. Kühne
Accurate Sampling with Noisy Forces from Approximate Computing. CoRR (2019)
Sam Azadi, Ranber Singh, Thomas D. Kühne
Nuclear quantum effects induce metallization of dense solid molecular hydrogen. J. Comput. Chem. 39 (5) (2018)
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)
Michael Lass, Thomas D. Kühne, Christian Plessl
th Roots. IEEE Embed. Syst. Lett. 10 (2) (2018)
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) (2017)
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 (2017)
Michael Lass, Thomas D. Kühne, Christian Plessl
Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots. CoRR (2017)
Andreas Köster, Thomas Spura, Gábor Rutkai, Jan Kessler, Hendrik Wiebeler, Jadran Vrabec, Thomas D. Kühne
molecular dynamics simulations. J. Comput. Chem. 37 (19) (2016)
Pouya Partovi-Azar, Thomas D. Kühne
molecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water. J. Comput. Chem. 36 (29) (2015)