We develop and use many-body perturbation theory (GW/BSE) calculations as implemented in the BerkeleyGW package (berkeleygw.org). We study excited states within complex materials, such as complex organic donor-bridge-acceptor molecules to understand photon-induced charge separation at donor/acceptor interfaces; the nature and energy of excitations within organic crystals and at organic/organic interfaces; energy level alignment for molecules adsorbed on metal interfaces, relevant to electronic transmission through single-molecule junctions; and energy level alignment at molecule/inorganic semiconductor interfaces for optimizing photocatalytic activity.
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