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Thomas D. Kühne
Thomas D. Kühne is professor for Theoretical Chemistry at Paderborn University, Germany. Before that he studied computer science (B. Sc. ETH in 2003) and computational science and engineering (Dipl.-Rech. Wiss. ETH in 2005) at ETH Zürich, where he also obtained his Doctor of Science degree in theoretical physics in 2008. He 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.
A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K