A novel massively parallel algorithm [1], which is suitable for modern GPU- and FPGA-based hardware accelerators by exploiting the approximate computing paradigm [2], is presented. In combination with the previously developed second generation Car-Parrinello molecular dynamics approach [3], and an energy decomposition analysis method based on absolutely localized molecular orbitals [4,5], this not only allows for atomistic ab-intio molecular dynamics simulations on previously inaccessible length and time scales, but also provide unprecedented insights into the nature of chemical bonding in complex condensed phase systems. Beside green “on-water” catalysis, the effectiveness of this new combined computational technique is demonstrated on a variety of different sustainable systems, such as polymer electrolyte fuel cells and Li-ion batteries. Moreover, novel “inverse design”, machine learning and high-throughput screening techniques to determine the structure of complex disordered systems from first principles [6,7], which are in agreement with available experimental data or desired predetermined target properties, will be showcased on the example of non-volatile phase change materials, CIGS-based thin-film solar cells and Weyl-semimetal photocatalysts for water splitting [8-10].
[1] T. D. Kühne et al., J. Chem. Phys. 152, 194103 (2020).
[2] R. Schade, T. Kenter, H. Elgabarty, M. Lass, O. Schütt, A. Lazzaro, H. Pabst, S.Mohr, J.
Hutter, T. D. Kühne and C. Plessl, arXiv:2104.08245, submitted to Parallel Computing.
[3] T. D. Kühne, M. Krack, F. Mohamed and M. Parrinello, Phys. Rev. Lett. 98, 066401
(2007).
[4] R. Z. Khaliullin and T. D. Kühne, Phys. Chem. Chem. Phys. 15, 15746 (2013).
[5] T. D. Kühne and R. Z. Khaliullin, Nature Commun. 4, 1450 (2013).
[6] J. H. Los and T. D. Kühne, Phys. Rev. B 87, 214202 (2013).
[7] J. H. Los, S. Gabardi, M. Bernasconi and T. D. Kühne, Comp. Mat. Sci. 117, 7 (2016).
[8] H. Mirhosseini, R. K. M. Raghupathy, S. K. Sahoo, H. Wiebeler, M. Chugh and T. D.
Kühne, Phys. Chem. Chem. Phys. 2, 26682 (2020).
[9] H. Wiebeler, R. K. M. Raghupathy, H. Mirhosseini and T. D. Kühne, J. Phys. Mater. 4,
015004 (2021).
[10] A. Ranjbar, H. Mirhosseini and T. D. Kühne, J. Phys. Mater. 5, 015001 (2021).
Thomas D. Kühne studied computer science (B. Sc. ETH in 2003) and computational science and engineering (Dipl.-Rech. Wiss. ETH in 2005) with a focus in theoretical chemistry at ETH Zürich. Thereafter, he worked under the mentorship of Prof. Michele Parrinello in Lugano, where he obtained his Doctor of Science degree in theoretical physics in 2008 also from ETH Zürich. After postdoctoral research on multiscale simulation methods within the theoretical condensed matter group at Harvard University, he joined the University of Mainz as an assistant professor in theoretical chemistry in 2010. In 2014 he then moved to Paderborn, as a tenured associated professor in „Theoretical Interface Chemistry“, where he was promoted to full professor in 2018, where he now holds the newly established Chair of Theoretical Chemistry. Starting from April 2023, Prof. Kühne will be the Founding Director of the Center for Advanced Systems Understanding (CASUS) at the Helmholtz-Zentrum Dresden Rossendorf (HZDR) and Full Professor of Computational Systems Science at TU Dresden.
Thomas Kühne is an expert in the development of novel computational methods for ab-initio molecular dynamics and electronic structure theory, as well as the application of these techniques to study a large variety of different systems within Chemistry, Biophysics and Materials Science. He and his group are also actively involved in the development of the popular CP2K and i-Pi simulation codes. The overarching theme of his research is the investigation of complex systems in condensed phases. Specific examples are hydrogen-bond networks in aqueous systems such as water interfaces, water in confined geometries, biological relevant reactions in aqueous solution and the heterogenous „on-water“ catalysis. Additionally, he and his group are also investigating sustainable systems and energy materials, such as CIGS-based thin-film solar cell, polymer electrolyte fuel cells, lithium-sulfur batteries, hydrogen-storage materials, as well as graphitic carbon nitride and topological Weyl-semimetal-based catalysis.
He has authored more than 175 peer-reviewed research papers and has been awarded an ERC starting grant for his project on organic „on-water“ catalysis. Beside being the current vice-dean and head of the chemistry department, , deputy chairman of the Paderborn Center for Parallel Computing (PC2) and the recently founded Center for Sustainable Systems Design (CSSD), he is also co-director of the NHR Atomistic Simulation Center and the joint CECAM node „Mathematics and Computation in Molecular Simulation“, as well as DFG Fachkollegiat.
A novel massively parallel algorithm [1], which is suitable for modern GPU- and FPGA-based hardware accelerators by exploiting the approximate computing paradigm [2], is presented. In combination with the previously developed second generation Car-Parrinello molecular dynamics approach [3], and an energy decomposition analysis method based on absolutely localized molecular orbitals [4,5], this not only allows for atomistic ab-intio molecular dynamics simulations on previously inaccessible length and time scales, but also provide unprecedented insights into the nature of chemical bonding in complex condensed phase systems. Beside green “on-water” catalysis, the effectiveness of this new combined computational technique is demonstrated on a variety of different sustainable systems, such as polymer electrolyte fuel cells and Li-ion batteries. Moreover, novel “inverse design”, machine learning and high-throughput screening techniques to determine the structure of complex disordered systems from first principles [6,7], which are in agreement with available experimental data or desired predetermined target properties, will be showcased on the example of non-volatile phase change materials, CIGS-based thin-film solar cells and Weyl-semimetal photocatalysts for water splitting [8-10].
[1] T. D. Kühne et al., J. Chem. Phys. 152, 194103 (2020).
[2] R. Schade, T. Kenter, H. Elgabarty, M. Lass, O. Schütt, A. Lazzaro, H. Pabst, S.Mohr, J.
Hutter, T. D. Kühne and C. Plessl, arXiv:2104.08245, submitted to Parallel Computing.
[3] T. D. Kühne, M. Krack, F. Mohamed and M. Parrinello, Phys. Rev. Lett. 98, 066401
(2007).
[4] R. Z. Khaliullin and T. D. Kühne, Phys. Chem. Chem. Phys. 15, 15746 (2013).
[5] T. D. Kühne and R. Z. Khaliullin, Nature Commun. 4, 1450 (2013).
[6] J. H. Los and T. D. Kühne, Phys. Rev. B 87, 214202 (2013).
[7] J. H. Los, S. Gabardi, M. Bernasconi and T. D. Kühne, Comp. Mat. Sci. 117, 7 (2016).
[8] H. Mirhosseini, R. K. M. Raghupathy, S. K. Sahoo, H. Wiebeler, M. Chugh and T. D.
Kühne, Phys. Chem. Chem. Phys. 2, 26682 (2020).
[9] H. Wiebeler, R. K. M. Raghupathy, H. Mirhosseini and T. D. Kühne, J. Phys. Mater. 4,
015004 (2021).
[10] A. Ranjbar, H. Mirhosseini and T. D. Kühne, J. Phys. Mater. 5, 015001 (2021).
Thomas D. Kühne studied computer science (B. Sc. ETH in 2003) and computational science and engineering (Dipl.-Rech. Wiss. ETH in 2005) with a focus in theoretical chemistry at ETH Zürich. Thereafter, he worked under the mentorship of Prof. Michele Parrinello in Lugano, where he obtained his Doctor of Science degree in theoretical physics in 2008 also from ETH Zürich. After postdoctoral research on multiscale simulation methods within the theoretical condensed matter group at Harvard University, he joined the University of Mainz as an assistant professor in theoretical chemistry in 2010. In 2014 he then moved to Paderborn, as a tenured associated professor in „Theoretical Interface Chemistry“, where he was promoted to full professor in 2018, where he now holds the newly established Chair of Theoretical Chemistry. Starting from April 2023, Prof. Kühne will be the Founding Director of the Center for Advanced Systems Understanding (CASUS) at the Helmholtz-Zentrum Dresden Rossendorf (HZDR) and Full Professor of Computational Systems Science at TU Dresden.
Thomas Kühne is an expert in the development of novel computational methods for ab-initio molecular dynamics and electronic structure theory, as well as the application of these techniques to study a large variety of different systems within Chemistry, Biophysics and Materials Science. He and his group are also actively involved in the development of the popular CP2K and i-Pi simulation codes. The overarching theme of his research is the investigation of complex systems in condensed phases. Specific examples are hydrogen-bond networks in aqueous systems such as water interfaces, water in confined geometries, biological relevant reactions in aqueous solution and the heterogenous „on-water“ catalysis. Additionally, he and his group are also investigating sustainable systems and energy materials, such as CIGS-based thin-film solar cell, polymer electrolyte fuel cells, lithium-sulfur batteries, hydrogen-storage materials, as well as graphitic carbon nitride and topological Weyl-semimetal-based catalysis.
He has authored more than 175 peer-reviewed research papers and has been awarded an ERC starting grant for his project on organic „on-water“ catalysis. Beside being the current vice-dean and head of the chemistry department, , deputy chairman of the Paderborn Center for Parallel Computing (PC2) and the recently founded Center for Sustainable Systems Design (CSSD), he is also co-director of the NHR Atomistic Simulation Center and the joint CECAM node „Mathematics and Computation in Molecular Simulation“, as well as DFG Fachkollegiat.
