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MatSE Special Seminar

Event Type
Department of Materials Science and Engineering
280 Materials Research Laboratory
Jan 22, 2013   2:00 pm  
Andre Schleife, Lawrence Livermore National Laboratory
Originating Calendar
MatSE Seminars

"Excited-state properties and dynamics: Predictive theory for complex optoelectronic materials" - Electronic excitations are notoriously difficult to describe computationally because they are inherently linked to the 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 oxides'materials with important applications in optoelectronics and photovoltaics. I am also going to discuss how high-performance computational schemes 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.

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