Multiscale modelling in materials science, chemistry, and biology

Many interesting research problems cover a broad range of time- and length scales, which are a severe challenge for the multiscale methods developed to date. One of them is that these problems are recursive, i.e., events on longer time-scales influence structure and function on shorter time-scales. The aim of this workshop is to address challenges not covered by standard multi-scale simulation methods, highlighting examples from different fields such as friction, organic semiconductors, heterogeneous catalysis and biological function. Leading scientists cover both state-of-the-art and novel simulation concepts and theoretical approaches to address such scale-bridging problems via tailored combinations of quantum-chemical, molecular dynamics, coarse-grained and continuum models.

Organizers

M. Elstner, K. Fink, P. Gumbsch, F. Gräter, M. Hochbruck, S. Höfener, W. Klopper, M. Kozlowska, T. Kubar, L. Pastewka, A. Schug, A. Streit, F. Studt, W. Wenzel

Program

July 11
Time (CET) Speaker Title

9:00 - 9:10

Alexander Schug (RTG 2450, KIT, Germany)

9:10 - 10:20
Session I chaired by Alexander Schug

9:10 - 9:45

Jochen Blumberger (UCL, UK)

9:45 - 10:20

Axel Groß (Universität Ulm, Germany)

10:20 - 11:00

-

11:00 - 12:30
Session II chaired by Felix Studt

11:00 - 11:35

Julia Westermayr (University of Warwick, UK)

11:35 - 12:10

Nikhil Walani (presenting on behalf of Marino Arroyo, Universitat Politecnica de Catalunya, Spain)

12:10 - 12:30

Mariana Kozlowska (RTG 2450, KIT, Germany)

12:30 - 14:00

-

14:00 - 15:30
Session III chaired by Mariana Kozlowska

14:00 - 14:35

Alexander Schug (Forschungszentrum Jülich)

14:35 - 14:55

Ivan Kondov (RTG 2450, KIT, Germany)

14:55 - 15:30

Alexandre Tkatchenko (Université du Luxembourg, Luxembourg)

15:30 - 16:10

various

16:10 - 16:30

-

16:30 - 18:00

various

July 12
Time (CET) Speaker Title

9:35 - 10:10

Ana-Suncana Smith (FAU, Germany)

9:00 - 10:30
Session IV chaired by Frauke Gräter

16:05 - 16:15

Marcus Elstner (RTG 2450, KIT, Germany)

15:30 - 16:05

Pascal Friederich (KIT, Germany)

14:55 - 15:30

Nick Charron (presenting on behalf of Cecilia Clementi, Freie Universität Berlin, Germany)

14:35 - 14:55

Julie Schweer (RTG 2450, KIT, Germany)

14:00 - 16:05
Session VI chaired by Karin Fink

14:00 - 14:35

Alejandro A. Franco (Université de Picardie Jules Verne, France)

12:30 - 14:00

-

11:55 - 12:30

Rebecca Wade (Heidelberg Institute for Theoretical Studies, Germany)

11:20  - 11:55

Paolo Carloni (Forschungszentrum Jülich, Germany)

11:00 - 12:30
Session V chaired by Sebastian Höfener

11:00 - 11:20

Tobias Richard Kliesch (RTG 2450, KIT, Germany)

10:30 - 11:00

-

10:10 - 10:30

Denis-Mario Maag (RTG 2450, KIT, Germany)

09:00 - 09:35

Gerhard Stock (University Freiburg, Germany)

Location

The workshop will be conducted in a hybrid format. Interested external people can attend the workshop online for free. Please register here. On-site participation is possible for RTG members and speakers only. The on-site location is at KIT Campus North, Institute of Nanotechnology, building 640, lecture hall on the 1st floor.

Click here for directions.

Campus North can be reached via public transport. A description can be found here. To see the schedule of the Karlsruhe Transport Authority, please consult their webpage.

Participation

Admission free. Registration for online participation is open!

Interested people can register for online participation via this form.

Contact