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

辛辛那提大学的托马斯·贝克通过信息和技术研究(ITR)计划得到化学系的支持。他将为密度泛函理论开发多尺度算法，并将它们应用于一系列原型有机分子的电流-电压曲线的计算，这些原型有机分子已被提出用于实际设备应用。过去20年的计算革命是由电子元件的持续小型化推动的。因此，发展分子计算设备引起了人们的极大兴趣。在这项研究中，将通过精确的量子化学计算来研究合成有机分子中的电子输运。

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.