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.
个人简介：
Prof. Thomas Frauenheim is the chair professor and the funding director of Bremen Center for Computational Material Science in University of Bremen. He has published more than 482 refereed papers in international journals and his important works have an extensive influence. His research interest has been in understanding structure-property-function correlations of complex materials systems in physics, chemistry, biology and engineering and to study materials functions under working load. He has contributed to the research in developing and application of highly efficient chemically accurate quantum-mechanically based simulation methods having advanced functionality for dynamic atomistic treatment of many-atom (1000´s) nano-structures in electronic ground and excited states. |
