Computational challenges in materials science

  • Winkelmann, Jan
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Publication date
January 2020
Publisher
RWTH Aachen University

Abstract

This dissertation sets out to improve performance—in terms of runtime as well as accuracy—of Materials Science simulations by means of custom kernels. The approach for each of our use-cases can be summarized as follows: We present some insight into the numerical properties of the simulation method under consideration. Then, we craft a custom numerical kernel that converts our insight into superior performance on high-performance computing systems. Throughout the dissertation we present three numerical kernels: For the simulation of strongly interacting systems, we derive a new adaptivity criterion for numerical integrals arising within the TUfRG code. We discuss PAID, a high-performance numerical kernel that implements our adaptivity criter...

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