In silicon design of sustainable systems

Date

Oct 28, 2024

Time

4:30 PM - 5:30 PM

Speaker

Prof. Thomas Kühne

Affiliation

University of Paderborn

Series

MPI-PKS Kolloquium

Language

en

Main Topic

Physik

Other Topics

Physik

Description

A novel massively parallel electronic structure method [1], which is suitable for modern GPU-and FPGA-based hardware accelerators is presented [2]. In combination with the previously developed second generation Car-Parrinello molecular dynamics approach [3,4], and an energy decomposition analysis method based on absolutely localized molecular orbitals [5,6], 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 e ectiveness of this new combined computational technique is demonstrated on selected sustainable systems, such as 2D graphitic carbon-nitride photocatalysts. Moreover, “inverse design”, machine learning and high-throughput screening techniques to determine the structure of complex disordered systems from first principles [7], as well as a novel hybrid quantum computing algorithm to exactly solve the electronic Schrödinger equation [8], will be showcased on the example of Weyl-semimetal-based water splitting. [1] D. Richters and T. D. Kühne, J. Chem. Phys. 140, 134109 (2014). [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, Parallel Computing 111, 102910 (2022). [3] T. D. Kühne, M. Krack, F. Mohamed and M. Parrinello, Phys. Rev. Lett. 98, 066401 (2007). [4] T. D. Kühne et al., J. Chem. Phys. 152, 194103 (2020). [5] T. D. Kühne and R. Z. Khaliullin, Nature Commun. 4, 1450 (2013). [6] H. Elgabarty, R. Z. Khaliullin, Nature Commun. 6, 8318 (2015). [7] J. H. Los, S. Gabardi, M. Bernasconi and T. D. Kühne, Comp. Mat. Sci. 117, 7 (2016). [8] R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl and T. D. Kühne, Phys. Rev. Research 4, 033160 (2022).

Last modified: Oct 28, 2024, 7:39:46 AM