COSAM News Articles 2023 October Auburn computational chemist travels more than 4,500 miles to Luxembourg to give a tutorial on symmetry-adapted perturbation theory

Auburn computational chemist travels more than 4,500 miles to Luxembourg to give a tutorial on symmetry-adapted perturbation theory

Published: 10/24/2023

By: Maria Gebhardt

Konrad Patkowski presented a tutorial how to compute interaction energies between molecules at the kick-off meeting for the PHYMOL European Doctoral Training Network in Luxembourg. Students who are part of this program were able to run calculations in real time thanks to the Psi4 open-source quantum chemistry software. Patkowski, the S. D. and Karen H. Worley Professor in Auburn’s Department of Chemistry and Biochemistry, is a co-author of Psi4.

Patkowski and his group work on developing a method called symmetry-adapted perturbation theory (SAPT). “SAPT addresses important computational needs,” he explains. “The PHYMOL researchers are all interested in intermolecular interactions and this software provides accurate interaction energies and gives insight to the nature of the interaction.”

Patkowski also works to create educational tools for students to learn quantum chemistry through the Psi4education platform. “We have created interactive educational modules for teachers and students on various aspects of computational chemistry,” said Patkowski.

A few of the PHYMOL students will have a chance to visit Auburn University as part of their doctoral research.

Watch the presentation online: Symmetry-adapted perturbation theory (SAPT) tutorial - YouTube

Access the tools to run the computations: GitHub - phymol/2023_workshop_tutorials