报告题目：DFTB+ - An approximate DFT method: Applications to Computational Nanomaterials

报 告 人：Thomas Frauenheim，Bremen Center for Computational Materials Science , University of Bremen

报告时间：3月14日（周五）上午10：00

报告地点：物理系三楼报告厅

报告摘要：The new release of DFTB+ as a density-functional (DFT)-based approach, combining DFT-accuracy and Tight-Binding (TB) efficiency, is reported; http//:www.dftb.org. Methodological details and recent extensions to improve reliability and accuracy will be described briefly. Advanced functions include spin degrees of freedom, time dependent methods for excited state dynamics, and multi-scale QM/MM/Continuum-techniques to treat reactive processes in nanostructures under environmental conditions. Additionally, the combination with non-equilibrium Green´s functions allows to study quantum transport in nanostructures and on the molecular scale.

Structure formation under technological relevant conditions is controlled by Molecular-Dynamics Simulated Annealing in ground and excited states. Successful applications are shown to cover a broad spectrum of problems, ranging from semiconductor and metal nanostructures through amorphous materials to hybrid-interface design. Some detailed examples include studies of optical properties of amorphous metal oxide thin films, charge transport polymer carbon nanotube junctions and inelastic electron tunneling spectra in transport through single molecule junctions.