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Explore recent advances in applying algorithmic differentiation (AD) to plane-wave density functional theory (DFT) in this 52-minute seminar by Prof. Michael Herbst from EPFL. Learn about efficient derivative computation in metallic systems using the Density-Functional Toolkit (DFTK), understand the unique challenges that arise when applying AD techniques to DFT calculations, and discover practical applications including inverse design, uncertainty quantification, and error estimation. Gain insights from Prof. Herbst's interdisciplinary expertise spanning mathematics, materials science, computational methods, and modern programming languages as he presents cutting-edge developments at the intersection of algorithmic differentiation and computational materials science.
