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세미나

1. 주제 : Atomistic modeling of quantum processes in nanoscale devices.

2. 연사 : Frauenheim Thomas, University of Bremen

3. 일시 : 11/27(월), 4pm~

4. 장소 : 창의학습관(E11) 301호

5. 주관 : 김용훈 교수(내선 1717)

6. Abstract:

  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.