Category Archives: Announcements

Psi-k supported focus session at DPG Meeting

Frontiers of Electronic-Structure Theory @ DPG Meeting 2023

The DPG Spring Meeting of the Condensed Matter Division is the largest European physics conference (the second largest physics conference worldwide), covering all aspects of condensed matter and chemical physics, and materials science. For many years, Psi-k has supported a Focus Session on Frontiers of Electronic-Structure Theory with a special focus topic that changes from year to year.  In 2023 the focus will be on Large-scale Calculations Enabled by Sharing Developments and Tools, organised by Claudia Draxl, Andris Gulans, Xavier Gonze, and Dorothea Golze.


Electronic-structure calculations, based on density-functional theory (DFT) and methodology beyond, are getting increasingly involved as they face the following challenges: First, investigations of modern materials typically require large unit cells, owing to complex crystal structures, mixed compositions, internal interfaces, etc. Second, at the same time, they often require advanced methods, including hybrid functionals of DFT, Green-function techniques from many-body perturbation theory (MBPT), high-level wavefunction-based methods like coupled-cluster (CC) theory, or quantum Monte-Carlo simulations. All these methods should ideally be implemented in scientific software that is running efficiently on modern supercomputers. With both methodology and computer architectures exhibiting increasing complexity, collaborative development and shared tools, including ready-to-use libraries and codes, are becoming indispensable. This interdisciplinary symposium will cover recent progress in the broad area of electron-structure methods and highly-sophisticated tools that enable the entire community to explore most exciting materials from different perspectives to either predict peculiar features or get insight into measured counterparts. The invited talks will be given by leading and emerging experts in the field. Contributed talks and posters will be from researchers working on developing methods and tools as well as applications to advanced materials.

Unfortunately, due to the venues decision not to host external events, there will not be a Psi-k Get Together this year. However, we look forward to seeing you all at the focus session and we will endeavour to include the Psi-k Get Together at next year’s meeting.

Claudia Draxl
Symposium coordinator

Peter Haynes
Chair of Psi-k

2022: Frontiers of Electronic-Structure Theory: Focus on Artificial Intelligence applied to Real Materials
2021: Electron-Phonon Interactions (postponed from 2020)
2019: The Interface Challenge
2018: Correlated Electron Materials
2017: New Concepts and Developments in Density Functional Theory and Beyond
2016: Topology and Transport
2015: Many-body Effects on the Nano-Scale
2014: Non-equilibrium Phenomena at the Nano-scale
2013: Discovery of Novel Functional Materials
2012: Strong Correlations from First Principles

TREX School on QMC with TurboRVB

We are inviting young students and more senior researchers interested in learning ab initio quantum Monte Carlo, one of the most accurate and versatile approaches for materials and electronic structure calculations, to apply for the upcoming TREX School on QMC with TurboRVB, taking place from 3-7 July 2023 in Trieste, Italy. This QMC summer school is organized by TREX project and it will be held in the Scuola Internazionale Superiore di Studi Avanzati (SISSA).

It will be a great event to learn TurboRVB (QMC algorithms), TurboGenius (command-line tools to make QMC calculations user friendly), and TurboWorkflows (high-throughput computations) codes for QMC applications and tutorials. And, this time, to meet your peers and colleagues in person.
After many years of development, the TurboRVB code will be officially released as an open source package during this school.

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 and how to use them in practice.
  • Participants are invited to submit their poster contributions and present results and ongoing activities at the School.  The best poster winner will win a stay of one week at Sorbonne University, Paris, in the Quantum Theory of Materials group (IMPMC)
  • After many years of development, the TurboRVB code will be officially released as an open source package during this school. Do not miss this event!
  • 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. If you want to extend your stay in Trieste for one more week, the week after the school there will be a workshop organized at the ICTP about “QMC methods at work for describing novel states of matter”, a perfect follow-up of our school! Please, note that a separate registration is required for the ICTP workshop. Please, also note that the TREX project is not covering participant’s travel nor extra costs.

Important information

  • We have a limited number of seats so please consider submitting your application as soon as possible. Deadline for application is  28.05.2023 COB.
  • Attendees are supposed to have a background in condensed matter theory and/or quantum chemistry.
  • Attendees are kindly requested to bring their own laptop.
  • We invite the attendees to bring a poster with them about their own research (even if unrelated to QMC). A poster session will be organized during the school and the three best posters will be awarded. The best poster prize is a stay of one week at Sorbonne University, Paris, in the Quantum Theory of Materials group (IMPMC)


Psi-k Working Groups

Dear all

Our working groups are the heart of the Psi-k community, and the Board of Trustees wishes to express its thanks to the leaders and members of the current groups for serving us in these roles.

Following on from the presentation and discussion at the Annual Community Meeting in December, the Board of Trustees has now approved the titles and scopes of the new working groups. These can be found on the Psi-k web site.

We now need to select members and a leader for each working group in time for them to participate in the review of outline workshop proposals in July. Their roles and responsibilities are also detailed on the web page above. Other key tasks for these new groups will be to assist in the planning of the scientific programme for the next Psi-k Conference in 2025 and the shortlisting of nominations for Psi-k awards.

Psi-k is committed to promoting equality, diversity and inclusion at all levels, paying particular attention to:

  • gender balance;
  • spread across career stages;
  • geographical representation.

In particular, it has been agreed that each working group will include one member who is an early career researcher* and one member from outside Europe.

The current working groups were established in 2018 with the expectation that they would be refreshed at the following Conference. The expectation now is that leaders who have served for five years will normally stand down from this role, but that they may be nominated to stay on as members to provide continuity. Current members who have been particularly active may also be nominated to continue. It is anticipated that around half of the membership of the new working groups will be taking on this role for the first time.

Individuals may self-nominate, but the Board of Trustees is particularly keen to seek nominations of individuals who may be reluctant to put themselves forward, especially those working in eastern Europe or from under-represented groups within our community. We urge senior members of the Psi-k community to consider carefully whom they might nominate.

Nominations should be submitted via this Google form. There is no formal deadline, with nominations being considered as they are received, but the trustees will begin inviting new members from the middle of April. You are welcome to submit more than one nomination.

Best wishes,

Peter Haynes
Psi-k Chair of Trustees

*An early career researcher is someone holding a PhD but who does not yet hold a permanent position within a university, research institute or company.

TREX workshop on electronic structure methods for strong correlation: theory, computational algorithms, and codes

TREX project is inviting  advanced PhD students and post-docs to join the “TREX workshop on electronic structure methods for strong correlation: theory, computational algorithms, and codes” which will be held on 18-20 April 2023 at the nstitute of Physics, Lodz University of Technology, Poland.

The primary purpose of the workshop is to provide insight into both theory and computer implementation of electronic structure methods dedicated to strongly correlated materials.

The workshop provides a unique opportunity to learn theories behind  electronic structure methods for strongly correlated materials and to get insight into their computer implementation in open-source TREX flagship codes:

Each workshop session will consist of lectures and tutorials. Lectures will present theoretical backgrounds of the covered methods and numerical algorithms used in their computer implementation. Tutorial sessions, led by code developers, will provide participants with hands-on experience on using codes, paying special attention to high performance computing.

A separate session will cover application of machine learning to predicting molecular properties.


The workshop is open to all participants. Lectures will have a didactic character and we strongly encourage advanced PhD students and post-docs to participate.


Basis knowledge of ab initio electronic structure methods is required.


There is no registration fee. Free lodging in the university guest house will be provided to a limited number of participants, based on the first-come, first-serve basis (early registration is encouraged). Lunches are provided to all participants.



Targeting chemical accuracy with quantum Monte Carlo on LUMI

Are you a Ph.D. student or researcher wanting to learn more about Quantum Monte Carlo methods?

The TREX Centre of Excellence together with the EuroCC National Competence Center Sweden is organising a dedicated online workshop on 26, 27, 30, 31 January 2023 providing a comprehensive introduction to QMC methods and their practical application in molecular systems with the combined use of Quantum Package and the quantum Monte Carlo CHAMP code developed in the context of European Commission funded TREX project.

Each day of the workshop will be running from 09:00 to 13:00 CET and will be structured in two part:

  • A set of lectures where participants will get the chance to learn about the foundations of QMC and its application to molecular systems as well as how QMC methods can help to solve current challenging problems in chemistry.
  • A set of hands-on tutorials with practical QMC simulations using the Quantum Package and CHAMP codes. The tutorials will be running on LUMI, the first pre-exascale supercomputer of the EuroHPC Joint Undertaking which has now become the fastest and most energy-efficient supercomputer in Europe.

The workshop is intended for Ph.D. students and young researchers established in the European Union or a country associated with Horizon 2020. You can read more about the countries associated with Horizon2020 here.  No previous experience on QMC methods is required.

The complete programme with speakers, agenda and registration can be found here:

Registration is open until 20 January 2023, 12:00 CET when selected participants will be announced.