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MM: Fachverband Metall- und Materialphysik

MM 18: Poster Session 2

MM 18.4: Poster

Dienstag, 6. September 2022, 17:30–20:00, P2

High Perfomance Computing as enabler for condensed matter research — •Andreas Strauch, Jens Förstner, Thomas Kühne, and Christian Plessl — Paderborn University, Paderborn, Germany

The availability of High Perfomance Computing ressources has enabled a wide range of high-impact science in the field of condensed matter physics in the last decades. We review the numerical research performed at the Paderborn Center for Parallel Computing (PC²) ranging from atomistic ab- initio-calculations to electromagnetic, optoelectronic, and quantum dynamical simulations. Combining in-depth knowledge on high performance computing and on heterogeneous hardware architectures with topical research has led to the development of high-level hardware-agnostic parallel-computing frameworks like HighPerMeshes [1] and to research on novel numerical methods, e.g. for molecular dynamics simulations [2,3].

[1] S. Alhaddad et al, "The HighPerMeshes framework for numerical algorithms on unstructured grids", Concurrency and Computation: Practice and Experience (2021), pp. e6616, DOI: 10.1002/cpe.6616 (2022)

[2] R. Schade et al, "Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms", Parallel Computing 111, doi:10.1016/j.parco.2022.102920 (2022)

[3] R. Schade et al, "Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular Dynamics", arXiv:2205.12182 (2022)