Atomistic modeling of quantum processes in nanoscale devices. DFTB+: Applications to device and excited state simulations of nanomaterials
Seminars
Theory of Condensed Matter – Seminar “Statistical Mechanics”
Date and Time: Thursday, 19 April 2018, at 4:00 PM
Venue: Conference Hall (2nd floor), the Bogoliubov Laboratory of Theoretical Physics
Seminar topic: «Atomistic modeling of quantum processes in nanoscale devices. DFTB+: Applications to device and excited state simulations of nanomaterials»
Speaker: Thomas Frauenheim (Bremen Center for Computational Materials Science, University of Bremen, Germany)
Abstract:
The new release of DFTB+ as a density-functional (DFT)-based approach, combining DFT-accuracy and Tight-Binding (TB) efficiency, is reported. 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 and ultrafast electron transfer in P3HT-PBCM organic blends will be demonstrated.