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  • Katherine Hollingsworth

Wednesday's UGM Webinar: Atomistic Simulations with High-Dimensional Neural Network Potentials

UGM Plenary Speaker Spotlight

This week, we host Jörg Behler; Full Professor of Theoretical Chemistry University of Göttingen, Germany

Atomistic Simulations with High-Dimensional Neural Network Potentials


In recent years, a lot of progress has been made in the development of machine learning potentials (MLPs) turning them into a standard tool for atomistic simulations in chemistry and materials science.

While the first generation of MLPs has been restricted to small molecules with only a few degrees of freedom, the second generation extended the applicability of MLPs to high-dimensional systems containing thousands of atoms by constructing the total energy as a sum of environment-dependent atomic energies. Long-range electrostatic interactions can be included in third-generation MLPs employing environment-dependent charges. Only recently limitations related to the underlying locality approximation could be overcome by increasingly popular fourth-generation potentials, which are able to describe non-local charge transfer and multiple charge states.


Professor Jörg Behler

Jörg Behler received his diploma in Chemistry in 2000 at University of Dortmund. He then completed his PhD with Karsten Reuter and Matthias Scheffler at the Fritz-Haber-Institute of the Max-Planck-Society with a thesis entitled "Dissociation of Oxygen Molecules on the Al(111) Surface".

He went on to a postdoc at ETH Zurich with Michele Parrinello, before being hired at Ruhr-University Bochum first as a research associate, then head of a junior research group.

In 2017, he moved to the University of Göttingen as a Full Professor for Theoretical Chemistry. Recently, he accepted an offer to become a Full Professor for Theoretical Chemistry at Ruhr-University Bochum in combination with a professorship at the newly established Research Center Chemical Sciences and Sustainability of the Research Alliance Ruhr where he will start in November 2022.

This year's plenary talks are open to everyone.

Other internationally renowned speakers at the User Group Meeting include:

  • Jeff Grossman (Massachusetts Institute of Technology, USA)

  • Carla Verdi (University of Vienna, Austria)

  • Georg Kresse (University of Vienna, Austria)

  • Jozef Bicerano (Bicerano & Associates Consulting, LLC, USA)

Register Now

Webinar Sessions

Wednesday, October 12*: 8:00 am PDT / 11:00 am EDT USA 4:00 pm GMT England 5:00 pm Europe CEST 8:30 pm India (IST)

Jörg Behler's lecture will include a live Question and Answer session directly following the presentation.

*Recording and Slides

Registrations will also include a link to the recording and slides after the sessions end.



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