CASUS Institute Seminar, Thomas D. Kühne, CASUS Director, HZDR, and Professor for Computational Systems Science at TU Dresden

Abstract of the talk// A novel massively parallel algorithm, which is suitable for modern GPU- and FPGA-based hardware accelerators by exploiting the approximate computing paradigm, is presented. In combination with the previously developed second generation Car-Parrinello molecular dynamics approach, and an energy decomposition analysis method based on absolutely localized molecular orbitals, this not only allows for atomistic ab intio molecular dynamics simulations on previously inaccessible length and time scales, but also provides unprecedented insights into the nature of chemical bonding in complex condensed-phase systems.

Besides 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, 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 like CIGS-based thin-film solar cells and Weyl-semimetal photocatalysts for water splitting.

Thomas D. Kühne will be talking live in Görlitz. However, as the event is organized in a hybrid format that includes a videoconferencing tool by Zoom Inc., people interested in the topic have the chance to also join the talk remotely. Please ask for the login details via contact@casus.science.