Brief introduction of the symposium:

This symposium focused on the state-of-the-art theory and simulation techniques for important processes and materials in energy applications. The scope for physical processes includes photoexcitation, out-of-equilibrium/equilibrium transport and dynamics, interfacial charge transfer, and electrochemical or photo-corrosion. We will make special emphasis on the issue of electrochemical or photo-corrosion.  The theory scope mainly focuses on recent progress on first-principles techniques in this field, such as quantum dynamics (TDDFT or nonequilibrium Green’s function), advanced sampling techniques in molecular dynamics, many-body perturbation theory, new techniques for defect physics.  The relevant materials for energy applications are broadly defined, including metal oxides, low dimensional materials, hybrid organo-inorganic materials, and solid/liquid interfaces.