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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//: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 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

Veranstaltungen

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;...

Donnerstag, 11.01.2018 | 16.15 - 17.00 Uhr

Dr. Ursula Wurstbauer

WSI - Technische Universität München

The (re-)discovery of graphene in 2004 by Geim and Novoselov [1] was hour of birth to the vibrant interdisciplinary research area of 2D...

Donnerstag, 25.01.2018 | 16.15 - 17.00 Uhr

Prof. Dr. Elmar Junker

Hochschule Rosenheim 

Physikvorlesung 2.0

Aktivierende und konzeptorientierte Lehre in heterogenen Gruppen

Viele Lehrende treiben die folgenden Fragen um:

  • Wie kann der...
Donnerstag, 01.02.2018 | 16.15 - 17.00 Uhr

Prof. Dr. Thomas Hellweg

Universität Bielefeld 

Gemeinsames  Physikalisch- Chemisches Kolloquium 

Smart microgels and microgel nanoparticle hybrids: Properties, characterization, and potential...

Die Universität der Informationsgesellschaft