Invited speakers

To be announced.

Course description

Scientific content

This school will teach coarse-graining [10], chemical space exploration [11], machine-learned effective potentials, and reinforcement learning. A more detailed program will be announced soon.

Lectures will provide an introduction to the physics and model building of these systems as well as an overview of the necessary simulation algorithms. During the afternoon, participants will practice running their own simulations in tutored hands-on sessions using the software ESPResSo[1]. 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 used in the hands-on sessions. Moreover, users can get advice on their specific simulation projects. Time will also be dedicated to research talks, which illustrate how the simulation models and software are applied, and which provide further background on simulating soft matter at different length and time scales.

Poster session

Call for abstracts: to be announced

As an on-site participant, you have the opportunity to bring a poster to introduce your work to your peers. We welcome abstract submissions on both planned and ongoing research projects, done with or without ESPResSo/waLBerla, as long as they fit to the general themes of this event. The abstract should contain at most 400 words without counting the bibliography, and not have been published elsewhere.

Everyone bringing a poster is invited to present it in a 1 minute lightning talk during the poster session. The poster boards will remain up for the entire duration of the school. Accepted contributions will be published in a book of abstracts under a permissive open-source license on Zenodo.

Teaching material

Hands-on sessions

We use interactive Jupyter notebooks to teach concrete applications of the simulation methods introduced in the lectures. These notebooks outline physical systems relevant to soft matter physics and sketch simulation scripts written for ESPResSo using the Python language. A few parts of these scripts are hidden and need to be completed by participants, with the help of the ESPResSo user guide and the tutors.

These exercises can also be carried out in self-study after the school via the online platforms Binder and Gitpod, and all exercises have hidden solutions that can be revealed at any time.

Software

In this school, participants learn to conduct and link simulations at different scales by means of systematic coarse-graining and machine learning. The focus will be on coarse-grained models from the broad fields of statistical physics, soft matter and active matter, using the software ESPResSo (espressomd.org). ESPResSo 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[1,4]. These methods can be combined to simulate different scales and recover emergent material properties at macroscopic scales. In addition, we can couple ESPResSo to external software to offload calculation of forces using machine-learned potentials, or carry out reinforcement learning to control smart agents in active matter simulations.

ESPResSo consists of an MPI-parallelized simulation core written in C++ and a scripting interface in Python which integrates well with scientific Python packages, such as NumPy, pyMBE[5], pyOIF[6], VOTCA[7], ZnDraw[8] and SwarmRL[9]. ESPResSo relies on waLBerla, a high performance lattice-Boltzmann library, for hydrodynamics and other lattice-based schemes for electrokinetics and related fields[2]. Custom waLBerla kernels can be rapidly prototyped in symbolic form in Python and automatically converted to highly optimized, performance-portable code for CPUs and GPUs[3].

Event organization

This school is planned as an on-site event.

Hands-on sessions will be tutored by experienced ESPResSo users and developers. There will be additional opportunities for scientific exchange during the event: scientific speed dating, a BBQ, a poster session, a city tour and a conference dinner.

A preliminary schedule will be announced in the near future.

Applying for this school

This event doesn't charge a participation fee.

When applying, be sure to provide a motivation and a CV, as we will use that information to select participants.

Prerequisites and content levels

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. Books of abstracts and recorded lectures from past iterations of the school are available online with links in the "Documents" tab. Familiarity with the Python programming language is required for hands-on sessions.