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…


Volker Heine Young Investigator Award


Congratulations to Bingqing Cheng, winner of the 5th Volker Heine Young Investigator Award. Her outstanding talk made her pioneering work  in the field of machine learning interatomic potentials and applications to phase diagrams accessible to a broad audience, and it reflected the breadth and impact of her contributions.

Message from Volker Heine (Psi-k’s first chairman):

Congratulations to all of the finalists and congratulations to all the other applicants with their research! Let us celebrate all who take part in Psi-k to keep it going, and who help fund the Award, and contribute to all the Psi-k activities without any official funding beyond STFC’s administration.

Volker Heine Young Investigator Award Ceremony

Dear Colleagues,

It is a pleasure to invite you to the

Volker Heine Young Investigator Award Ceremony

September 9, 14:00-17:00 CEST


The ceremony will feature presentations by the five selected finalists, with the following schedule:

  1. 14:00 — Welcome and introduction
  2. 14:15 — Bingqing Cheng, University of Cambridge, UK
    Predicting material properties with the help of machine learning
  3. 14:45 — Johannes Flick, Flatiron Institute, NY, USA
    Strong light-matter coupling in molecular and extended systems from first principles
  4. 15:15 — (break)
  5. 15:30 — Federico Grasselli, EPFL, CH
    Invariance principles and topology in the ab initio charge transport of ionic fluids
  6. 16:00 — Lionel Lacombe, Rutgers University, USA
    The exact factorization approach: From strongly correlated electrons to polaritonic chemistry
  7. 16:30 — Tianyu Zhu, California Institute of Technology, USA
    Full Cell Quantum Embedding for Correlated Materials
  8. 17:00 — End

Continue reading Volker Heine Young Investigator Award Ceremony

Psi-k Scientific Highlights

Dear Psi-k Community

As you are aware, for many years now, Psi-k has regularly produced a series of scientific highlights… Newsletter list | Psi-k.

We are constantly looking for new suggestions for highlight articles and would like to issue an open call to request suggestions for future articles. Please also note that we have a special arrangement in place for articles that have previously been submitted to Psi-k to be considered for fast track publication with IOP (Electronic Structure) or npj (computational materials).

If you have a suggestion for a future article please contact Leon Petit with details and a brief abstract of your proposed article.

François Ducastelle

We are deeply sad to report the recent passing of François Ducastelle who died on 2 July 2021.

François Ducastelle spent his entire career at ONERA. He was an internationally renowned physicist whose work on statistical physics and order-disorder transitions in alloys and more recently on the growth and spectroscopic properties of nano-objects (nanotubes, 2D materials) is widely recognized. Continue reading François Ducastelle

Call for Director of CECAM

cecam logo

CECAM is launching a call for appointing a new Director to succeed Prof. Ignacio Pagonabarraga whose term expires 31 December 2022.

The Director of CECAM is appointed for a period of four years starting 1st January 2023. Under exceptional circumstances, the term can be extended for a period of maximum two years.  It is expected that the successful candidate will be based in Lausanne and fully committed to CECAM.

Read the full announcement here.


Principles of light-induced charge transfer for optogenetics 

14-16 June 2021, online 

The “Principles of light-induced charge transfer for optogenetics” workshop was held online from June 14 to June 16, 2021. 

The workshop was attended by 81 participants The total number of participants is 81 coming from 16 countries, as specified: Italy: 42; United States of America: 8; Germany: 7; India: 6; United Kingdom: 3; Poland: 3; Netherlands: 2; Austria: 2; Hungary: 1; Czech Republic: 1; Cameroon: 1; China: 1; Belgium: 1; France: 1; Israel: 1; Egypt: 1.

14 participants were invited speakers, 17 were contributing speakers, 3 were members of the CT4OPTO scientific committee, and 3 of the organizing committee. The event was organized by the Institute Nanoscience of the National Research Council of Italy, the University of L’Aquila and the University of Southern California. The event was sponsored by Psi-k, received the patronage of Cecam-IT-Simul, and was supported by Gruppo Alchimie for technical assistance.  Continue reading PRINCIPLES OF LIGHT-INDUCED CHARGE TRANSFER FOR OPTOGENETICS

2022-23 CECAM-Psi-k Research Conference

Dear Friends and Colleagues,

CECAM and Psi-k are publishing their joint annual call to organise a high-profile common research conference on an outstanding subject in the broad area of computational molecular and materials science; topics can range from applications in solid-state materials, soft matter, or biomolecules, to theoretical, methodological, and algorithmic advances. Information about previous research conferences can be found on the CECAM and Psi-k web sites.

This joint initiative intends to promote interdisciplinary exchange across the areas indicated above and focus on exceptional scientific challenges. Fostering discussion of new developments and synergies between areas is a key objective of this conference. We strongly encourage proposals with organizing teams and participants from different specific scientific domains and complementary expertise.

The conference should typically last between 3.5 and 5 days, and target a maximum of 100 participants, with a structure and format dedicated to foster plentiful discussions and informal interactions among the participants, proactively engaged by conference organizers and discussion leaders.

Proposals must be submitted HERE. All conference proposals will be peer reviewed, discussed, and ranked by a scientific panel composed of three members proposed by CECAM and three trustees of Psi-k.

In the proposal, emphasis should be placed on outlining the challenging scientific issues that will be the focus of the event, and in establishing the proposed list of speakers and participants. Active participation of scientists at different stages of their career, and especially early stages, is strongly encouraged, as is diversity (e.g. gender, scientific domain, geographical spread) in the speakers and organisers.

The proposal should include information on the venue (anywhere in the EU, UK, and associated countries – Iceland, Norway, Albania, Bosnia and Herzegovina, North Macedonia, Montenegro, Serbia, Turkey, Israel, Moldova, Switzerland, Faroe Islands, Ukraine, Tunisia, Georgia, Armenia), and a tentative budget. Organizers can be based at institutions worldwide. CECAM and Psi-k are committed to support the event with up to 30,000 euro. Conference fees may be charged only to cover costs.

The call will be open until September 5th 2021 and the final outcome will be communicated at the end of November 2021. Proposals that are not selected will be considered also for regular CECAM and Psi-k activities, if the organisers activate this option in the submission. The conference must take place between Apr 2022 and Mar 2023, avoiding for this year overlap with Psi-k 2022, that will be held August 22-25 2022.

For further information, please do not hesitate to contact us.

Ignacio Pagonabarraga

CECAM Director

[email protected]


Peter Haynes

Psi-k Chair

[email protected]

Call for Outline Proposals for 2022-23 Psi-k Activities

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 2021-22 activities).

While we continue to support traditional in-person activities, we also encourage a renewed focus on, attention to and ingenious development of novel models in research sharing, dissemination, teaching, and discussion – the freedom of our Charity allows us to consider less conventional proposals with funding devoted  to digital or remote approaches.

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 2022 and 31 March 2023.

Please note: events scheduled to take place in August and September 2022 will NOT  be considered for funding to avoid a clash with the rescheduled Psi-k  Conference  that will take place in Lausanne, 22-25 August 2022.

Outline proposals should be submitted online  by Monday 19 July 2021 (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 20 September 2021. Outline proposals that have been approved or mergers that have been  successfully negotiated will then be invited to submit a full proposal  by Monday 18 October 2021. 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 26 November 2021.

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

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


Preannouncement of the call for proposals for the CECAM Psi-k Research Conference

Dear Friends and Colleagues,

CECAM and Psi-k are happy to announce that the next call for the CECAM Psi-k Research Conference will be opened on May 31 2021.

This call marks the return of an important opportunity to organize a world class scientific conference that brings together leading experts from different areas of simulation and modelling. Organizers are expected to actively foster synergies and seed common activities, in particular, among the electronic structure, soft matter and bio simulation communities.

Make plans and stay tuned for more details on the upcoming call on May 31!

Best regards,

Ignacio Pagonabarraga
CECAM Director

Peter Haynes
Psi-k Chair


Integration of ESL modules into electronic-structure codes

The workshop Integration of ESL modules into electronic-structure codes was held in Lausanne February 17 2020 to February 28 2020. It was joined by 21 participants from a large fraction of the electronic structure codes. We had an initial 2 day discussion round followed by coding sessions for 10 days. Discussions were focused on how ESL should proceed in the future and we invite all to join our monthly meetings for a chat, contact us at esl <at> for more information.

Sponsors: CECAM and Psi-K

The workshop was a continuation of a series of workshops in the ESL spirit, see here focused on integrating currently available ESL libraries into existing electronic structure codes.
Some of the goals achieved were:

  • Integration of Psolver into Octopus and SIESTA
  • Improving ESL bundle usability and maintainability. Patches for packages part of the ESL bundle improved the bundles capacity to build more easily.
  • Several bugs found in packages were reported up stream which will eventually go down to the bundle packages (temporary patches are distributed with the ESL bundle).
  • Ensured OMM package has an official release.
  • ELSI-RCI was fully integrated into DFTB+
  • FHI-AIMS integration with LibXC was greatly improved and MGGA can now be used.
  • Preparation of two more ESL bundle packages, abinit-common and libPAW
  • Expand the collaborations of the ESL towards more DFT codes and methodologies

Workshop details, such as the program, participant list and organizers may be found here. The final report will be made available here (not currently available, but will be once a follow-up meeting has finished).

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