ITR/AP+SY(DMR): Multiscale Quantum Simulations of Electron Transport in Molecular Devices

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Thomas Beck of the University of Cincinnati is supported by the Division of Chemistry through the Information and Technology Research (ITR) program. He will develop multiscale algorithms for density functional theory, and apply them to computations of current-voltage curves for a range of prototype organic molecules which have been proposed for realistic device applications.The computing revolution of the last twenty years has been driven by the continued miniaturization of electronic components. Therefore it is of great interest to develop molecular computing devices. In this research, electron transport in synthetic organic molecules proposed as prototype molecular wires will be investigated via accurate quantum chemical calculations.