Theoretische Chemie

"Developing High-Dimensional Potential Energy Surfaces – From the Gas Phase to Materials"
24.-26. April 2019, Göttingen


Prof. Dr. Jörg Behler (Theoretische Chemie, Georg-August-Universität Göttingen)
Prof. Dr. Joel Bowman (Department of Chemistry, Emory University, Atlanta, USA)
Prof. Dr. Gábor Csányi (Department of Engineering, University of Cambridge, UK)
Dr. Alexander Kandratsenka (Max-Planck-Institut für Biophysikalische Chemie, Göttingen)

Description of the Workshop

The rapid progress in modern machine learning (ML) techniques has important consequences for almost all fields of science including chemical research and related fields like materials science and condensed matter physics. Among the most rapidly evolving applications of ML methods is their use in computer simulations with the aim to understand complex chemical reactions and to quantitatively predict properties of new materials. For this purpose, substantial progress has been made in the development of a new generation of accurate, ab initio based atomistic ML potentials, which enable reliable simulations of systems that to date have been inaccessible by quantum chemical approaches.
Essentially all current ML approaches, from Gaussian Process Regression via Neural Networks to linear regression using Permutationally Invariant Polynomials, rely on accurate reference data from electronic structure calculations, and, while maintaining the high accuracy of these data, they reduce the computational costs of simulations to those of simple classical force fields.
In spite of this common goal, the available approaches rely on distinctly different methods and focus on different types of systems, which are as diverse as small molecules in the gas phase (spectroscopy and reaction dynamics), molecular complexes and liquids (chemistry in solution), hard and soft materials (materials science) as well as interfaces (heterogeneous catalysis and electrochemistry). While notable successes are already in hand, there are still important problems common to these methods, like improvements of the molecular representations, systematic quality and applicability checks of the obtained potentials, the reduction of the size of the required expensive ab initio reference data sets, and the development of easily accessible computational tools for the chemistry community.
The aim of this workshop is to significantly advance the field by bringing together the leaders from the different communities in this rapidly progressing field to discuss and develop strategies to meet these future challenges. There will be approximately 20 invited talks over five half-day sessions and extended discussions after each contribution. Session chairs will give 15 minutes overview talks introducing and summarizing the topics of each day to set up the stage. We aim for a total number of about 50 participants including 26 PhD students and postdocs. Poster sessions will give all participants the opportunity to present and discuss their latest related research on specific methodical aspects or key applications.

Confirmed Invited Speakers

Prof. Irene Burghardt (U Frankfurt, Germany)
Dr. Bingqing Cheng (U Cambridge, UK)
Dr. Geneviève Dusson (U of Warwick, UK)
Prof. Stefan Goedecker (U Basel, Switzerland)
Prof. Roman Krems (U British Columbia, Canada)
Dr. Philipp Marquetand (U Wien, Austria)
Prof. Markus Meuwly (U Basel, Switzerland)
Prof. Francesco Paesani (UC San Diego, USA)
Prof. Paul Popelier (U Manchester, UK)
Dr. Matthias Rupp (Fritz-Haber-Institut Berlin)
Prof. Stefan Grimme (U Bonn, Germany)
Prof. Hua Guo (U New Mexico, USA)
Prof. Alexandre Tkatchenko (U Luxembourg, Luxembourg)
Dr. Noam Bernstein (Naval Research Laboratory, USA)
Prof. Kieron Burke (UC Irvine, USA)
Dr. Milica Todorovic (Aalto U, Finland)
Prof. Christoph Ortner (U Warwick, UK)
Dr. Matti Hellström (SCM Amsterdam, NL)


The workshop will start on Wednesday April 24 at 9:00 h and end on Friday April 26 at about 14:00 h. The detailed program will follow soon.


The registration is closed. Due to the overwhelming response we have several times more applicants than available places for the workshop. Those who already contacted us will be informed as soon as possible if a participation will be possible. We are very sorry that we cannot offer more places.

Practical Information

Workshop location
The workshop will take place at the Max-Planck-Institute for Biophysical Chemistry in Göttingen (Am Faßberg 11, 37077 Göttingen, Germany).

Getting to Göttingen
Göttingen, which is in the geographic center of Germany, has excellent connections to the ICE fast train network. There are direct trains to Frankfurt airport (about 2 h). With one change, the smaller airports of Hannover (1 - 1.5 hours) and Hamburg (2.5 hours) can be reached. Train schedules can be found here.

Getting to the Max-Planck-Institute for Biophyiscal Chemistry

The Max-Planck-Institute is conveniently reached by public bus numbers 21 (from the train station) and 22 (from the city center). Both buses also stop at the hotel of the invited speakers. The bus stop of the Max-Planck-Institute is "Göttingen Faßberg", about 15 minutes from the city center.


We are grateful for support by the

Psi-k Network
Fonds der Chemischen Industrie
Georg-August-Universität Göttingen
MPI für Biophysikalische Chemie