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

辛辛那提大学的托马斯·贝克通过信息与技术研究（ITR）项目得到化学系的支持。他将开发密度泛函理论的多尺度算法，并将其应用于为实际设备应用而提出的一系列原型有机分子的电流-电压曲线的计算。过去二十年的计算革命是由电子元件的持续小型化推动的。因此，开发分子计算设备具有重要的意义。在本研究中，电子在合成有机分子中的传递被提出作为原型分子线，将通过精确的量子化学计算来研究。

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.