Simulating the dynamics of soft matter with ESPResSo, PyStencils and LbmPy
Location: CECAM-DE-SMSM, Institute for Computational Physics, University of Stuttgart, Stuttgart
- Timm Krüger (University of Edinburgh, UK)
- Sebastian Bindgen (KU Leuven, Belgium)
- Markus Holzer (CERFACS Toulouse, France)
- Sabine Klapp (Technical University Berlin, Germany)
- Andreas Härtel (University of Freiburg, Germany)
Notes from the Organizers
This school is currently planned as an onsite event. Lectures and talks will be streamed live on Zoom for participants who cannot be present onsite.
Hands-on sessions will be tutored by experienced ESPResSo users and developers. There will be additional opportunities for scientific exchange during the user & developer meeting, the interactive talks and the poster session.
When applying, be sure to provide a motivation and a CV, as we will use that information to select participants. This school will be held with a strong emphasis on on-site participation. If at all possible, we suggest you join us in Stuttgart to enjoy a close interaction with other participants and the ESPResSo development team, and showcase your research with a scientific poster. If you apply for online attendance, please mention whether you are interested in the live lectures + online hands-on sessions, or the live lectures only. While we will accept all applications for online attendance, the number of seats for online hands-on sessions is limited; we will give priority based on the motivation, and to avoid no-shows we kindly ask participants requesting online hands-on sessions to be ready to provide a letter of support from a professor or principal investigator.
This school teaches advanced concepts in soft matter physics and is suitable for students pursuing a Master's degree or a doctorate in a relevant field, such as physics or chemical engineering. Recorded lectures from past iterations of the school are available in the "Documents" tab. Familiarity with the Python programming language is required for hands-on sessions. If you have questions about the event, feel free to contact the organizers at espresso(at)icp.uni-stuttgart.de.
In this school, students learn to conduct simulations in the fields of statistical physics, soft matter and active matter using the software ESPResSo (espressomd.org). It is an open-source particle-based simulation package with a focus on coarse-grained molecular dynamics models. In addition, it offers a wide range of schemes for solving electrostatics, magnetostatics, hydrodynamics and electrokinetics, as well as algorithms for active matter and chemical reactions.
ESPResSo consists of an MPI-parallelized simulation core written in C++ and a scripting interface in Python which integrates well with science and visualization Python packages, such as numpy and PyOpenGL. ESPResSo relies on waLBerla, a high performance lattice-Boltzmann library, for hydrodynamics and other lattice-based schemes for electrokinetics and related fields.
In this school, after an introduction to particle-based simulations and the software interface, we will focus on the dynamics of soft matter. We will explore topics such as polymer diffusion, swimmer particles, and rheology using Lees-Edwards boundary conditions. In addition to particle-based approaches, we will cover the lattice-Boltzmann method for hydrodynamic interactions and a diffusion-advection-reaction solver for modelling electrokinetics and catalysis. Lectures will provide an introduction to the physics and simulation model building as well as an overview of the necessary simulation algorithms. During the afternoon, students will practice running their own simulations in hands-on sessions.
Many of the lectures and hands-on sessions will be taught by developers of the software. Hence, the school will also provide a platform for discussion between developers and users about the future of the software. Moreover, users can get advice on their specific simulation projects. Time will also be dedicated to research talks, which illustrate how the simulation software is applied, and which provide further background in the field of soft matter dynamics.
Jean-Noël Grad (University of Stuttgart) - Organiser & speaker
Christian Holm (University of Stuttgart) - Organiser & speaker
Rudolf Weeber (University of Stuttgart, Institute for Computational Physics) - Organiser & speaker