Vibrational coupling:
most important, often ignored, and a challenge for ab-initio theory

Lausanne, Switzerland, November 6 - November 9, 2012

Workshop programme

Presentations and workshop materials can be downloaded by clicking on the titles in the program below.



Tuesday, November 6: Session I - Non-adiabaticity

14:40-15:00 Heiko Appel - Introduction to the session and discussion moderator
15:00-15:40 Eberhard K.U. Gross - How to make the Born-Oppenheimer approximation exact: A fresh look at potential energy surfaces and Berry phases in the time domain
15:40-16:00 Discussion
16:00-16:20 Coffee Break
16:20-17:00 Ivano Tavernelli - Nonadiabatic couplings and nonadiabatic dynamics within TDDFT
17:00-17:20 Discussion
17:20-18:00 Andrew Horsfield - How do you build a good Hamiltonian for CEID?
18:00-18:20 Discussion
18:20-19:30 Poster session

Wednesday, November 7: Session II - Thermoelectrics and heat transport

09:00-09:40 Jorge Sofo - Introduction to the session and discussion moderator
09:40-10:00 Discussion
10:00-10:40 Bin Xu - Ab initio thermoelectric properties
10:40-11:00 Discussion
11:00-11:20 Coffee Break
11:20-12:00 Christian Carbogno - Thermal Conductivity at High Temperatures from First Principles
12:00-12:20 Discussion
12:20-12:40 Peter Kratzer - Nanostructured semiconductors as thermoelectrics
12:40-14:00 Lunch Break

Wednesday, November 7: Session III - Thermoelectrics and catalysis

14:00-14:40 Juri Grin - Introduction to the session and discussion moderator
14:40-15:00 Discussion
15:00-15:40 Karsten Reuter - Watching phonons getting all excited during oxygen dissociation at Pd(100)
15:40-16:00 Discussion
16:00-16:20 Coffee Break
16:20-17:00 Nicola Bonini - Electrical and thermal transport from first-principles
17:00-17:20 Discussion
17:20-18:00 Ivana Savic - Towards realistic description of thermal transport processes in nanostructured materials
18:00-18:20 Discussion

Thursday, November 8: Session IV - Electronic excitations

09:00-09:20 Claudia Draxl - Introduction to the session and discussion moderator
09:20-10:00 Feliciano Giustino - Electron-phonon calculations across the board: from kinks to band gaps
10:00-10:20 Discussion
10:20-10:40 Coffee Break
10:40-11:20 Asier Eiguren - Self-consistent renormalization of quasi-particles; extending the range of applicability of the quasi-particle theory.
11:20-11:40 Discussion
11:40-12:20 Xavier Gonze - Temperature and zero-point motion effects on the electronic band structure
12:20-12:40 Discussion
12:40-14:00 Lunch Break

Thursday, November 8: Session V - Semiconductors and nanostructures

14:00-14:40 Bertram Batlogg - Introduction to the session and discussion moderator
14:40-15:00 Discussion
15:00-15:40 Karsten Hannewald - Polaronic signatures in the static and dynamical conductivities of organic crystals
15:40-16:00 Discussion
16:00-16:20 Coffee Break
16:20-17:00 Martin Gläßl - Real-time path integrals for laser driven carrier-phonon dynamics in quantum dots
17:00-17:20 Discussion
17:20-19:00 Poster Session
19:30-22:00 Social Dinner

Thursday, November 9: Session VI - Excitations in strong fields and time-resolved excitations

09:00-09:20 Ignacio Franco - Introduction to the session and discussion moderator
09:20-10:00 Oleg Prezhdo - Elastic and Inelastic Electron-Phonon Scattering in Nanoscale Materials
10:00-10:20 Discussion
10:20-10:40 Coffee Break
10:40-11:20 Ermin Malic - Ultrafast relaxation dynamics in graphene - Impact of carrier-phonon and carrier-carrier scattering
11:20-11:40 Discussion
11:40-12:20 Robert van Leeuwen - Electron-electron and electron-phonon interactions in time-dependent quantum transport using non-equilibrium many-body theory
12:20-12:40 Discussion
12:40 End of Workshop