Scientific Report on the Wannier 2022 Workshop

ICTP, Trieste (Italy), 16-27 May 2022

The last two decades have witnessed a tremendous growth in the use of Wannier functions (WFs) for first-principles electronic structure calculations. Beyond providing fundamental insights on several aspects of the electronic structure, from chemical bonding to electrical polarisation, topological invariants, Berry curvature and more, WFs have found applications in a plethora of different domains. 

The software package WANNIER90 has become a reference for calculating maximally-localised Wannier functions (MLWFs) [1,2] and related properties [2,3,4]. As Wannier functions are independent from the basis sets used to represent the electronic structure in the underlying first-principles calculations, WANNIER90 can be interfaced to virtually any electronic-structure code. Indeed, most of the major electronic-structure packages have already an interface to WANNIER90, including Quantum ESPRESSO, ABINIT, VASP, Siesta, Wien2k, Fleur and Octopus. 

The availability of a robust MLWF code that is connected to several ab-initio engines has acted as a fertiliser for the birth of independent computational efforts aimed at calculating complex materials properties by leveraging WFs. Several independent packages exploiting MLWFs and WANNIER90 exist nowadays, targeting a number of properties, from electron-phonon coupling [5] (EPW) to topological invariants [6] (Z2Pack), surface spectral densities [7] (WannierTools), Berry-phase related properties [8] (Wannier Berri), tight-binding models (PythTB, TBModels), high-throughput calculations [9] (AiiDA-Wannier90), dynamical mean field theory (TRIQS), just to mention a few.

Wannier 2022 has been an event that put together the community behind these symbiotic packages that form a research and software ecosystem built upon the concept of MLWFs. The workshop has served the two-fold objective of teaching several techniques enabled by Wannier functions to young researchers and fostering an integration between all the packages composing the Wannier ecosystem, contrasting fragmentation and duplication of efforts.

This workshop has been generously funded by ICTP, Psi-k, MaX, NCCR MARVEL and CECAM. The computational infrastructure to run the hands-on tutorials has been provided by ICTP through their ICTP Cloud.   

The workshop was run by 6 directors:

  • Antimo Marrazzo, University of Trieste
  • Roxana Margine, Binghamton University
  • Sinisa Coh, University of California Riverside
  • Stepan Tsirkin, University of Zurich
  • Giovanni Pizzi, EPFL
  • Nicola Seriani, ICTP (local organiser)

The event comprised two parts, a summer school (first week) and a developers meeting (second week). 

Continue reading Scientific Report on the Wannier 2022 Workshop

TREX School on QMC with TurboRVB – 04-08 July, Trieste, Italy

We are inviting young students/researchers to the 2nd edition of TREX school on QMC with TurboRVB, organised Scuola Internazionale Superiore di Studi Avanzati (SISSA) and TREX project.

The School will be held from 04-08 July 2022 in Trieste, Italy at Scuola Internazionale Superiore di Studi Avanzati (SISSA) where you will get the chance to attend keynotes presentations, lectures, and hands-on tutorials and applications coming from our HPC experts within the TREX project.

Why should you join the School?

  • The TREX project is offering participants free lodging, coffee breaks, lunch breaks and a social dinner during the School. This will be the perfect occasion to meet your peers and colleagues in person, share experiences and learn more about QMC methods.
  • Participants are invited to submit their poster contributions and present results and ongoing activities at the TREX School. The best poster winners will get the opportunity to be financed as visiting students for one week: one winner will be visiting the SISSA in Trieste (IT) and another winner the CNRS in Paris (FR), with food and accommodation provided by the TREX project.  Please fill out the online form to submit a poster.  The deadline for poster submission is 26 June 2022 at 17:00 CEST.
  • Get the chance to explore beautiful Trieste, top-ranked in Italy for its quality of life, and to discover this town renowned for its scientific institutions. TREX project is not covering participant’s travel costs.

Important Dates

  • Registration is open until 24 June 2022, 17:00 CEST
  • Selected participants will be announced immediately right after the completion of each registration
  • Submission for the Call for Poster is until 26 June 2022, 17:00 CEST