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Program of the Kick-Off Workshop - Research Training Group
"Quantum Mechanical Materials Modelling QM3"

Bremen Center for Computational Materials Science – BCCMS
University of Bremen, February 28th – March 2nd 2017

Tuesday, February 28th 2017

08:30

09:30

 

Registration

09:30

09:50

 

Opening and welcome: Thomas Frauenheim

Session:

 

Electronic structure theory

 

 

Chair:

09:50

10:35

 

Johannes Lischner, Imperial College London, UK
Density Functional and Many-Body Perturbation Theory

10:35

11:20

 

Weitao Yang, Duke University, US
Exchange correlation functionals and computational approaches

11:20

11:50

 

Coffee Break

11:50

12:35

 

Frank Lechermann, University of Hamburg, Germany
Introduction to strongly correlated electron systems / Model Hamiltonians

12:35

13:20

 

Dominika Zgid, University of Michigan, US
Quantum chemistry, wave function methods and correlated electrons

13:20

14:40

 

Lunch Break and Coffee (Restaurant Café Unique)

Session:

 

Metal oxides

14:40

15:25

 

Katharina Al-Shamery, University of Oldenburg, Germany
Surface photochemistry and photovoltaics

15:25

16:10

 

Louis F. J. Piper, Binghamton University, US
Electronic structure of transition metal oxides

16:10

16:40

 

Coffee Break

16:40

17:00

 

Vladimir Bacic, Jacobs University Bremen, Germany
Introduction to the DFT calculation of phonon dispersions with application to 2d materials

17:00

17:20

 

Gunnar Schönhoff, University of Bremen, Germany
Description of charge order, superconductivity and magnetism in 2d materials

18:30

22:00

 

Dinner (Restaurant StadtWIRT)

Wednesday, March 1st 2017

Session:

 

2d Materials

 

 

 

 

Chair:

09:00

09:45

 

Thomas Heine, University of Leipzig, Germany
Introduction to 2d materials

09:45

10:30

 

Miguel Moreno Ugeda, University of the Basque Country, Spain
Interaction effects in 2d materials

10:30

11:00

 

Coffee Break

11:00

11:45

 

Ursula Wurstbauer, Technical University of Munich, Germany
Optics and light matter interaction in 2d materials

Session:

 

Non-equilibrium and time-dependent physics

 

 

 

 

Chair:

11:45

12:30

 

Heiko Appel, Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany
Introduction to time-dependent density functional theory

12:30

13:15

 

Michael Lorke, University of Bremen, Germany
Introduction to Keldysh Green functions

13:15

14:30

 

Lunch Break and Coffee (Restaurant Café Unique)

14:30

15:15

 

Dmitry Ryndyk, University of Bremen, Germany
Introduction to theoretical and computational quantum transport

15:15

15:45

 

Coffee Break

15:45

16:30

 

Ulrich Kleinekathöfer, Jacobs University Bremen, Germany
Exciton dynamics using mixed quantum-classical simulations

16:30

16:50

 

Alexander Steinhoff, University of Bremen, Germany
Influence of Excited Carriers on the Optical and Electronic Properties of Transition Metal Dichalcogenides

17:00

19:30

 

Poster Session, Fingerfood Buffet

Thursday, March 2nd 2017

Session:

 

Structural Complexity and Environmental Effects

 

 

 

 

Chair:

09:00

09:45

 

Bálint Aradi, University of Bremen, Germany
Introduction to the density functional tight binding method

09:45

10:30

 

Lucio Colombi Ciacchi, University of Bremen, Germany
Introduction to
Force Field Methods

10:30

11:00

 

Coffee Break

11:00

11:20

 

Thomas Teusch, University of Oldenburg, Germany
Adsorption studies of ground and excited states of SO2 on the rutile(110) surface

11:20

11:40

 

Meisam Farzalipour Tabriz, University of Bremen, Germany
The challenges of calculating charge-transfer reactions across the interface

11:40

12:00

 

Closing words: Thomas Frauenheim

12:00

14:00

 

Internal Meeting: 1st Year Planning