General announcements

Messages from the Psi-k trustees and other topics of relevance to the Psi-k community, e.g. community-led software codes or databases…

In light of the Russian military offensive in Ukraine, we request that announcements relating to events, jobs and other activities associated with institutions supported by the Russian and Belarusian states are not posted to the Psi-k forum.

Registration is open for Psi-k 2022! (Aug 22-25, ... (No replies)

4 months ago
marzari 4 months ago

[This message sent to Psi-k General Announcements mailing list]


Dear Psi-k'ers,

I announce to you a great joy - the registration for Psi-k 2022 is now open:

As you know, this is the largest event worldwide in electronic-structure simulations; it is held every 5 years, and the last two editions, Berlin 2010 and San Sebastian 2015, had more than 1,000 participants each.

After two years of lockdown we are finally live, and fully in person, with what promises to be one of the most exciting and defining events in the field. There will be 38 symposia in 6 parallel sessions, 6 plenary talks, 120 confirmed invited talks, and 170 contributed talks. Importantly, these 170 contributed talks will be chosen by the organisers of the respective symposia among the abstracts received by May 31.

The deadline for early-bird registration is May 31 2022; you can register now and submit a single abstract at the same time or even later (but by May 31 2022 to be considered for one of the 170 contributed talks, or at the very least by June 30 2022 to present a poster); we will also allow one single transfer of any given registration. All information – including program, accommodation, and free childcare - is available at In particular, we recommend booking accommodation as early as possible.

Looking very much forward to a successful Psi-k 2022, and to seeing you all in Lausanne!

Nicola Marzari
Chairperson, Psi-k 2022 Conference


More information:

3.5 days (from 2pm CEST on Aug 22, 2022 to the evening of Aug 25)

May 31, 2022 — Early-bird registration deadline and abstract submission deadline for contributed oral presentations
June 30, 2022 — Regular registration deadline and abstract submission deadline for posters
July 31, 2022 — Late registration deadline
August 22-25, 2022 — On-site registration and conference


Physical Formalisms

* Density and density-matrix functional theories
* Novel theoretical and computational developments in diagrammatic many body theory
* Strong correlations beyond local approximations
* Open quantum systems and non-adiabatic dynamics
* Emerging aspects of electron-phonon interactions
* Strongly correlated materials
* Exciting core electrons
* New developments in quantum Monte Carlo simulation
* Frontiers of DFT and beyond
* Extreme non-linear optics
* Excitons in complex materials
* Non-equilibrium physics
* New developments in first principles calculations of charge and heat transport

Algorithms, Software and Data

* Recent progress in reduced scaling methods: from quantum chemistry and DFT to second-principles
* Statistics and configuration sampling
* Electrified solid-liquid interfaces
* Software engineering: libraries for electronic structure applications
* Machine-learned surrogate models: the quest for ab initio accuracy at a fraction of the cost
* Machine learning for many-body quantum physics
* Structure searching and crystal structure prediction
* Materials discovery by high-throughput screening and artificial intelligence
* Emerging and future computing
* Current and future challenges associated with data infrastructure and reproducibility

Applications to Real Materials and Materials Design

* Ab initio guided design of structural materials
* Functional materials and devices
* Magnetism and spintronics
* Surfaces and interfaces at realistic conditions
* New physics in 2D materials and van der Waals multilayers
* Molecules, macromolecules and biomolecules: challenges and new opportunities for electronic structure methods
* Twisted bilayer materials
* Topological properties in real and momentum space
* Strong spin-orbit and magnetic systems
* Materials for energy
* Polaron and excitons: fundamentals of charge trapping and its impact in applications
* Electronic structure calculations and molecular modeling in industry
* Interfacial water: structures and dynamics

Simulations across Domains (joint with CECAM)

* Materials modeling beyond electronic structure
* Broadening the picture

Back to General announcements...

Leave a Reply

This site uses Akismet to reduce spam. Learn how your comment data is processed.

Ab initio (from electronic structure) calculation of complex processes in materials