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Characterization and engineering of advanced materials and nanostructures often require an accurate description of their excited state properties. This school will provide a balanced training both in the fundamental theory of electronic and optical excitations as well as practical strategies for computation of such challenging systems within a massively parallel environment. In particular, lecturers and invited experts will:
(1) discuss the formalism of the description of electronic excitations (fundamentals of many body Green’s function theory, as well as technical aspects);
(2) contextualise the practical strategies and motivations on a larger scale; and
(3) demonstrate practical applications using the Yambo code.
The current trends in high performance computing are towards massively parallel, distributed memory architectures, which require both specially tuned software as well as skilled users to obtain results efficiently. Recent years have also witnessed the rise of high-throughput computation, electronic structure databases, and automated benchmarking. While these schemes offer exciting possibilities within materials science, there remains a dearth of practical skills to handle properties beyond the DFT level. Our goal is to thus equip students with the fundamental knowledge, practical skills and computational tools needed to tackle today’s challenging problems in materials science.