gDFTB Workshop

December 1st, 2006

at the Bremen Center for Computational Material Science

 

 
8:00 – 8:15 Thomas Frauenheim (BCCMS)

Introductory remarks

8:15 – 8:45 Aldo di Carlo (Universita Tor Vergata Rome)

gDFTB past present future

8:45 – 9:15 Alessandro Pecchia (Universita Tor Vergata Rome)

Applications of the gDFTB code to quantum transport

in molecules, nanowires and nanotubes

9:15 – 9:45 Miriam del Valle (University Regensburg)

Tuning the conductance of a molecular switch

 

9:45 – 10:00 Coffee

 

10:00 – 10:45 Guan-Hua Chen (University of HongKong)

Time-dependent density-functional theory for transient

and steady currents through molecular devices

10:45 – 11:15 Gotthard Seifert (Technical University Dresden)

Electronic Properties and Conduction through

DNA-wrapped Carbon Nanotubes

11:15 – 11:45 Alessio Gagliardi (BCCMS)

gDFTB: a Non-equilibrium Green function method to

characterize electron-phonon interaction in nanoscale

systems

 

11:45 – 13:15 Lunch

 

13:15 – 13:45 Florian Pump (University Regensburg)

Effects of chemical substitution on quantum transport

through single aromatic molecules

13:45 – 14:15 Igor Popov (Technical University Dresden)

Conduction Properties of Molybdenum Sulfide Clusters

 

14:15 – 15:00 General discussion (with coffee)