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Foto (Matthias Groppe): Holographie-Apparatur von Herrn Dr. Andreas Redler

Foto: Foto (Matthias Groppe): Holographie-Apparatur von Herrn Dr. Andreas Redler

Donnerstag, 14.12.2017 | 16.15 - 17.00 Uhr | Hörsaal A1

DFTB+ - An approximate DFT method: Applications to device and excited state simulations of nanomaterials

Prof. Thomas Frauenheim

Universität Bremen 

The new release of DFTB+ as a density-functional (DFT)-based approach, combining DFT- accuracy and Tight-Binding (TB) efficiency, is reported; http// 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 TD-DFTB extensions and implementation in linear response and in the real time domain. In the linear response excited state absorption spectra of nitric oxide TiO2-nanoparticle hybrids will be calculated revealing formation of charge transfer complexes on TiO2 as new source for visible light activity. In addition the TD-DFTB implementation in 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.

Abstract als PDF


Mittwoch, 26.09.2018 - Freitag, 28.09.2018

Das Department Physik lädt von Mittwoch, 26. September bis Freitag, 28. September 2018 zur 44. Praktikumsleitertagung (PLT) der Arbeitsgruppe Physikalische Praktika der Deutschen Physikalischen...

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