Thomas D. Kühne
Orcid: 0000-0001-5471-2407Affiliations:
- University of Paderborn, Department of Chemistry, Germany
According to our database1,
Thomas D. Kühne
authored at least 20 papers
between 2015 and 2023.
Collaborative distances:
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Bibliography
2023
Breaking the exascale barrier for the electronic structure problem in <i>ab-initio</i> molecular dynamics.
Int. J. High Perform. Comput. Appl., September, 2023
A Two-Step Machine Learning Method for Predicting the Formation Energy of Ternary Compounds.
Comput., May, 2023
Proceedings of the 31st IEEE Annual International Symposium on Field-Programmable Custom Computing Machines, 2023
2022
Towards electronic structure-based <i>ab-initio</i> molecular dynamics simulations with hundreds of millions of atoms.
Parallel Comput., 2022
2021
Enabling Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms.
CoRR, 2021
Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing.
Proceedings of the Applied Reconfigurable Computing. Architectures, Tools, and Applications, 2021
2020
A submatrix-based method for approximate matrix function evaluation in the quantum chemistry code CP2K.
Proceedings of the International Conference for High Performance Computing, 2020
Efficient Ab-Initio Molecular Dynamic Simulations by Offloading Fast Fourier Transformations to FPGAs.
Proceedings of the 30th International Conference on Field-Programmable Logic and Applications, 2020
2019
Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes.
J. Comput. Chem., 2019
2018
J. Comput. Chem., 2018
IEEE Embed. Syst. Lett., 2018
A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices.
Proceedings of the Platform for Advanced Scientific Computing Conference, 2018
2017
Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition.
J. Comput. Chem., 2017
A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices.
CoRR, 2017
CoRR, 2017
2016
Assessing the accuracy of improved force-matched water models derived from <i>Ab initio</i> molecular dynamics simulations.
J. Comput. Chem., 2016
Patterns for Constructing Mutation Operators: Limiting the Search Space in a Software Engineering Application.
Proceedings of the Genetic Programming - 19th European Conference, 2016
2015
Efficient "On-the-Fly" calculation of Raman Spectra from <i>Ab-Initio</i> molecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water.
J. Comput. Chem., 2015