Atomistic modeling of quantum processes in nanoscale devices DFTB+: Applications to device and excited state simulations of nanomaterials
University of Bremen
Bremen Center for Computational Materials Science
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. Advanced functions include spin degrees of freedom, time dependent methods for excited states, non-adiabatic electron-ion dynamics and quantum transport calculations under open boundary conditions using non-equilibrium Green´s function methods.
The major focus of the talk will be on the time-dependent DFTB extensions and implementation of the electron-photon interaction for studying photo-voltaic and optoelectronic devices. In addition the TD-DFTB implementation in real time domain allow to study the interaction of ultra-short laser pulses with nanomaterials and hybrid interfaces and to follow the coupled electron-ion dynamics in non-adiabatic molecular dynamics simulations. Applications to laser-induced ultra-fast hot electron injection from metal nanoparticles into adsorbed molecules for driving catalytic reactions will be demonstrated. As an example, results on Au-TiO2-CO hybrid structure will be shown.
Prof. Thomas Frauenheim is funding director and chair professor 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.
邀请人及联系人：孟 胜 研究员（电话：82649396）