IMX Seminar Series - Novel mathematics to discover novel materials

Large-scale density-functional theory (DFT) simulations are an indispensable tool to discover novel materials and occupy a noteworthy share of the world's supercomputing resources. Obtaining not only efficient, but also reliable DFT algorithms has thus become of elevated importance: at the supercomputing scale any failing simulations not only waste substantial energy resources, but these failures are also an obstacle to reliable automation and thus overall delay research outcomes. In this talk we will introduce a mathematical point of view on DFT simulations and discuss two examples where mathematical research has contributed to developing especially robust numerical methods for high-throughput screening.