The Psi-k Community

MISSION: Psi-k is a Europe-based, worldwide network of researchers working on the advancement of first-principles computational materials science. Its mission is to develop fundamental theory, algorithms, and computer codes in order to understand, predict, and design materials properties and functions. Theoretical condensed matter physics, quantum chemistry, thermodynamics, and statistical mechanics form its scientific core. Applications encompass inorganic, organic and bio-materials, and cover a whole range of diverse scientific, engineering, and industrial endeavours. Key activities of Psi-k are the organization of conferences, workshops, tutorials and training schools as well as the dissemination of scientific thinking in society.

Psi-k is a bottom-up researchers’ network, established in 1994, to build strength and cooperation in the field of computational electronic structure. Psi-k activities are coordinated by a Board of Trustees, a Scientific Advisory Committee, and 16 Working Groups. These activities encompass the organization or co-sponsoring of ~30 workshops, conferences, schools or tutorials every year, an annual research conference jointly with CECAM, and a major conference covering the entire field every 5 years.

In addition, Psi-k produces a regular newsletter with extensive scientific highlights, and allows researchers to advertise job openings, events, and other topics of mutual interest through its 5000+ members mailing list.

This new website — introduced in  2015 to replace a venerable old site that provided sterling service over many years — offers a much more flexible modern design and functionality and it is to be hoped that it will provide even more stimulus for collaboration and cooperation amongst its members. Instructions regarding how to use it are here.

Psi-k is a registered charity and can only continue to operate thanks to the contributions from our member organisations and institutions. If you would like to make a donation to Psi-k please contact us to request an invoice or make a donation directly through our PayPal account…


Last chance to register for the QMC Hands-on summer Wokshop – 20-23.06.2022

This is the final call to register to the QMC Hands-on Summer Workshop, organised by TREX project, Slovak Academy of Sciences (SAS), Institute of Physics SAS (IPSAS) and National Competence Centre for High-Performance Computing (NCHPC).


Important Dates:
  • Registration is open until 26 May 2022, 17:00 CEST
  • Selected participants will be announced on 30 May 2022.
  • Submission for the Call for Poster is open until 19 June 2022, 17:00 CEST

If you have not made up your mind yet about attending the QMC Hands-on Summer Workshop, take a look at the sessions’ descriptions and call for posters.

Selected students attending physically the event will take part in the TREX poster competition.
The winner will be offered the possibility to become a visiting student for one week at the  Institute of Physics SAS in Slovakia with accommodation covered by the TREX project.

Psi-k Funding Call 2023-24 – NOW OPEN!!!

Psi-k  is a worldwide network of researchers working on the advancement of  first-principles computational materials science. Its mission is to  develop fundamental theory, algorithms, and computer codes in order to  understand, predict, and design materials properties and functions. Key  activities of Psi-k are the organization of conferences, workshops,  tutorials and training schools as well as the dissemination of  scientific thinking in society [Excerpt from the mission statement at ].

Psi-k typically funds schools (1-2 weeks), workshops (2-3 days), international conferences (2-5 days), and codes/methods tutorials (3 days-1 week), with a focus on electronic-structure methods,  developments, and applications. Funding is of the order of  4,000/8,000/12,000 €, depending on size and duration (as a guideline, 30  €/expected participant/day); Psi-k funds around 25-35 activities for every call (see here  for the 2022-23 activities).

For this coming round, we are particularly keen to support activities that benefit PhD students and early career researchers, who have missed out on in-person events during the pandemic – schools and tutorials in particular. We also continue to encourage the ingenious development of remote delivery methods where appropriate, to widen the benefit of our activities to groups where the cost of in-person attendance may be a barrier.

We  have a two-step application process to simplify and streamline  applications, elicit more original proposals, improve planning, and avoid duplication of efforts. The present call for outline proposals is for events that will take place between 1 April 2023 and 31 March 2024.

Outline proposals should be submitted online  by Monday 18 July 2022 (midnight UK time), describing the planned event (download a draft of the form to see a preview of the questions that you will be asked here). Psi-k Working Groups ( ) and Trustees ( will either approve this outline proposal for full submission, reject it,  or suggest a merger between different activities – you are very welcome  to contact the relevant Working Group leaders or members beforehand.

Feedback will be provided the week of Monday 19 September 2022.  Outline proposals that have been approved or mergers that have been successfully negotiated will then be invited to submit a full proposal by Monday 17 October 2022. These proposals will then be  evaluated and approved – with full or partial funding – or declined at  the meeting of the Trustees, Scientific Advisory Committee ( and Working Group leaders on Friday 25 November 2022.

The evaluation of the outline proposals and full proposals will be based on

  • the relevance to the Psi-k mission statement;
  • the scientific quality of the proposal;
  • the intellectual inclusivity, geographical spread and diversity of the proposed participants, including efforts to widen participation beyond established groups;
  • the scientific merit, geographical spread and diversity of the organizers; and
  • the appropriateness of budget


  • in case of events that can interest different Working Groups please name the primary Working Group and then any related groups
  • if the event does not relate to any current Working Group, applicants should contact in advance Psi-k at [email protected].



Report on the Theoretical Spectroscopy Lectures

Scientific Report for the
Theoretical Spectroscopy Lectures
March 21-25, 2022
CECAM-HQ-EPFL, Lausanne, Switzerland

The aim of the school was to give a deep introduction to the theoretical and practical aspects of the electronic excitations which are probed by experimental techniques such as optical absorption, EELS, and photoemission (direct or inverse). From the theory point of view, excitations and excited state properties are out of the reach of density-functional theory (DFT), which is a ground-state theory. In the last thirty years, other ab-initio theories and frameworks, which are able to describe electronic excitations and spectroscopy, have become more and more used: time-dependent density-functional theory (TDDFT) and many-body perturbation theory (MBPT) or Green’s function theory (GW approximation and Bethe-Salpeter equation BSE). In fact, computational solutions and codes have been developed in order to implement these theories and to provide tools to calculate excited state properties. The present school focused on these points, covering theoretical, practical, and also numerical aspects of TDDFT and MBPT, non-linear response, and real-time spectroscopies. For the first time, this year we also covered theoretical aspects of magnetic excitations. Finally, a large part of the school was devoted to the codes implementing such theories (ABINIT, 2Light, DP, EXC). Continue reading Report on the Theoretical Spectroscopy Lectures

Report on the “ML-IP 2021” workshop (Young and Early-career Researchers’ Tutorial on Machine Learning Interatomic Potentials)

Machine learning potentials have now established themselves as a method of choice in many atomistic simulation projects. This tutorial workshop was aimed at young and early-career researchers who are interested in using machine learning potentials in their work, but are unsure of where to start or of how feasible the proposed application would be.

While the field continues to produce new theoretical and methodological advances, there is now a large class of systems that can be treated with existing, established methods. The main issues now for new researchers entering the field are, first, choosing between the many different machine learning methods (and correspondingly many software packages) available, and second, learning about simulation workflows and best practices that are often undocumented, unwritten “common knowledge”.

The workshop was designed with two main aims: First, to give these researchers a solid introduction in the basic scientific techniques of designing, fitting, and validating a machine learning potential for a new system. Second, to provide a platform for young researchers interested in using machine learning potentials in their work to connect to those involved in developing methods for machine learning potentials, in order to accelerate the adoption of machine learning techniques in the wider atomistic simulation community. Continue reading Report on the “ML-IP 2021” workshop (Young and Early-career Researchers’ Tutorial on Machine Learning Interatomic Potentials)

The 17th ETSF Young Researchers’ Meeting

Group picture in front of the “Torre dell’Elefante”, one of the entrances of “Castello”, the historical center of Cagliari where the conference was held.
ETSF YRM 2021 — September 6-10, Cagliari (Italy).

The Young Researchers’ Meeting (YRM) of the European Theoretical Spectroscopy Facility (ETSF) is an annual meeting which involves researchers in theoretical materials science at the early stages of their careers (i.e. PhD students and post-doctoral researchers).

ETSF YRM 2021 took place in Cagliari (Italy), in the frame of the wonderful and unique landscape of Sardinia. The conference has been held in the auditorium of the Faculty of Architecture, in the spectacular setting of Collegio dei Gesuiti, an historical building dating back to the 17th century. Because of the sanitary crisis due to Covid-19 pandemic, and because of the consequent necessity to maintain security distances, the number of participants was restricted. However, in order to give to all the applicants the possibility to attend the meeting, all the talks were broadcast via Zoom.

The YRM of ETSF aims to give to young researchers the opportunity to present their work and to share their knowledge in state-of-the-art theoretical methods for solid state physics, in an informal context which stimulates networking and exchange between peers. It also promotes meeting between young researchers and private companies interested in profiles with a strong scientific backgrounds. To this purpose, one of the session of the conference hosted some former researchers now working out of academia, which shared with the participants their experiences. Continue reading The 17th ETSF Young Researchers’ Meeting

Psi-k Conference 2022

Dear Psi-k,

Following on from our email last month, we are excited to share some news about our whole-community Psi-k 2022 Conference in August.

Now that Switzerland has relaxed all restrictions on travel and events, and with the situation generally improving, the Board of Trustees has decided to proceed with a fully in-person event as planned for 22-25 August 2022.

We intend to open the registration system for discounted early-bird rates in the second half of March.

With 7 plenary talks and 42 symposia accommodating 130 invited talks and open slots for over 180 contributed talks, we are very much looking forward to this opportunity to meet in person to exchange scientific ideas, to make new connections and to renew old ones. In particular we believe that this will be important for early career researchers and PhD students, for whom the pandemic has been very disruptive.

All information is on the conference web site:

Warmest wishes,

Nicola Marzari, Psi-k 2022 Conference Chair
Peter Haynes, Chair of Trustees

Psi-k Conference 2022 – UPDATE

Dear Psi-k

We hope that you have had a good start to 2022 and are looking forward to more in-person scientific interactions this year.

In particular we have published our programme of workshops on our web site:

The highlight is of course our whole-community Psi-k Conference in August. We are very encouraged by the positive feedback from the community meeting in November and our Scientific Advisory Committee and are continuing with prudent plans to hold this Conference in person in Lausanne: 22-25 August. We will of course monitor the COVID-19 situation internationally, but at the moment the outlook appears promising in spite of the omicron variant. In particular, meeting in person will be important for the PhD students and early-career researchers in our community.

Please do keep a look out for further announcements about registration – information can be found on the conference web site:

Best wishes,

Peter Haynes
Chair of Psi-k Trustees

Nicola Marzari
Chair of Psi-k Conference 2022

Report on the Q-MS School 2021

Q-MS School 2021 Group Photo at the Lone Star Marina and Lodge, Pilot Point, Texas.

From the 11th to the 13th of October 2021 the first school on multiscale models in Quantum Espresso was held in Texas, at the Lone Star Lodge and Marina, near Pilot Point. The school welcomed 22 in person participants, with 7 instructors from 3 US institutions. More than half of the in-person participants belong to groups that are under-represented in computational physics. While the initial plan for the school was to be in person-only, due to the pandemic situation in Texas and the rules that hindered international travelers to enter the US, the school was converted into a hybrid event. More than 450 participants registered to join the school remotely, with more than 100 participants joining specific Zoom lectures. Details on the country of origin and seniority of the registered participants are summarized in the figure below.

Q-MS School 2021 attendance (virtual and in person)

All the lectures were recorded and posted on the school website, accessible at any time for registered and non-registered participants. The school was sponsored by Psi-k and the National Science Foundation (CSSI and CHE programs) under awards #1931479 and #1945139. Continue reading Report on the Q-MS School 2021

Report on the Virtual Psi-k GreenALM Hands-on Tutorial 2021

GreenALM LogoGreenALM_2021_Logos_InstitutionsThe virtual Psi-k GreenALM Hands-on Tutorial 2021 took place from Oct. 11-14, 2021 in virtual form ( It was organized by the Materials Center Leoben Forschung GmbH ( together with the team from the Vienna Scientific Cluster and Co-organizers from KTH Stockholm and Montanuniversität Leoben and was additionally funded by Psi-k and EuroCC Austria. Continue reading Report on the Virtual Psi-k GreenALM Hands-on Tutorial 2021

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