The event is a flagship workshop organized by the Centre Européen de Calcul Atomique et Moléculaire (CECAM) and takes place at the CECAM headquarters at the École Polytechnique Fédérale de Lausanne (EPFL) in Switzerland. The workshop’s primary objective is to facilitate meaningful discussions on advanced concepts and applications in the fields of molecular simulation and modeling, electronic structure calculations, quantum simulations, materials science, and scientific machine learning. The workshop’s organizers include Attila Cangi, a research group leader at CASUS, which is also one of the additional sponsors supporting this event.


Density functional theory (DFT) is a method for solving the electronic structure problem defined by the Schrödinger equation of interacting electrons. It has become an extremely widespread technique in the physical, biological, and materials sciences and it contributes significantly to the world’s overall computational expenses. Its most used implementation relies on the solution of the Kohn-Sham (KS) equations. While DFT is in principle exact, the exchange-correlation (XC) energy must be approximated. High-quality approximations determine the ability of DFT for providing useful predictions of physical phenomena.

As key topic in the workshop, recent progress on XC approximations for ground-state DFT and time-dependent DFT will be addressed. One of the leading methods for constructing XC approximations relies on known constraints on the unknown exact XC functional, which will be another central topic of the workshop. Furthermore, recent developments for XC approximations beyond the density and its gradients such as the conditional probability densities, orbital densities, pair densities, and other quantities will be covered.


●     Kieron Burke (UC Irvine)

●     Attila Cangi (Center for Advanced Systems Understanding at HZDR)

●     Hardy Gross (The Hebrew University of Jerusalem)

●     Eli Kraisler (Fritz Haber Center for Molecular Dynamics, Institute of Chemistry, Hebrew University of Jerusalem, Israel)

Registration and event website

The abstract submission period has ended. If you have any inquiries regarding your participation in this workshop, please feel free to contact the organizing committee.

More information on the event’s website.