MSE/ME Special Seminar on Computational Materials Science and Materials Modeling - Andre Schleife
Wednesday, March 27, 2013
11:00 a.m. Rm. 2164, Martin Hall (DeWalt Seminar Room)
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Excited-State Properties and Dynamics: Predictive Theory for Complex Optoelectronic Materials
Andre Schleife Condensed Matter and Materials Division Lawrence Livermore National Laboratory Livermore, CA 94550
Electronic excitations are notoriously difficult to describe computationally since they are inherently linked to the intricate quantum-mechanical many-body nature of the electron-electron interaction. At the same time, they are omnipresent in electronic and optical materials and their accurate description has become a crucial factor in predictive materials design. In this talk I will outline how cutting-edge first-principles electronic-structure techniques overcome this important scientific challenge for technological applications. This provides insight into how predictive theoretical spectroscopy techniques based on many-body perturbation theory describe electronic excitations to understand fundamental properties of transparent conducting oxidesmaterials with important applications in optoelectronics and photovoltaics. I am also going to discuss high-performance computational schemes that are used to accurately characterize non-equilibrium dynamics of electrons and nuclei in complex materials and imperfections present in experiments (e.g. deviations from perfect crystals as well as radiation damage). Finally, I will outline my vision for how cutting-edge computational research into excited electronic states and their dynamics will advance the field of materials science, benefitting from large-scale simulations on highly parallel super-computers. This field is emerging and crucial for pushing frontiers forward as optoelectronic properties of materials are becoming increasingly important for novel technological applications.