SSD Seminar: Accelerating the discovery of tomorrow's materials by robust and error-controlled simulations

A couple of days ago, on 12th July, I was invited to present my research in the SSD Seminar Series of RWTH Aachen. Being part of the research training group on modern inverse problems as well as the School for Simulation and Data Science (SSD) the SSD seminars are interdisciplinary and feature researchers as well as Master-level students from a couple of departments at RWTH (mathematics, computer science, simulation sciences, ...).

To make my recent work on error estimation and the design of robust algorithms for density-functional theory broadly accessible I started by motivating the need for density-functional theory (DFT) and high-throughput methods for the discovery and design of novel materials. Afterwards I briefly hinted at the mathematical structure of the equations, which need to be solved to obtain DFT properties. With this in mind I presented current research questions at the edge of mathematics and electronic-structure modelling and presented some of my recent results. As usual the slides are attached below.

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Accelerating the discovery of tomorrow's materials by robust and error-controlled electronic-structure simulations (Slides) Creative Commons License