报告题目：Atomistic modeling of quantum processes in nanoscale devices

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

报告时间：2017-11-08 10:00

报告地点：理科楼物理系C302

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. 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 example the Au-TiO2-CO hybrid structure is shown below.