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…

           

Psi-k is seeking new Trustees

Psi-k is a registered UK charity governed by a board of trustees. Three trustees will be stepping down at the end of November: Angel Rubio, Mike Payne and Matthias Scheffler. Between them they have served as trustees for over 34 years and we are very grateful for their hard work in support of our community.

The board is seeking to appoint two new trustees, who will serve for five years in the first instance and bring the total number to 12. In view of the legal and other responsibilities involved in being a trustee, it is expected that these will be well-established members of our community with a track record of involvement in Psi-k e.g. having organised workshops or schools. Moreover, the board also wishes to ensure that it represents the diversity of our community, including gender, geography and the research areas of Psi-k as reflected in the working groups. The remaining trustees are listed below.

The board will be seeking suggestions for new trustees from its Scientific Advisory Committee (SAC) when it meets on Friday 26 November. All members and working groups of Psi-k are invited to consider potential trustees and to make suggestions to members of the SAC or trustees. The membership of the SAC is listed on our web site: https://psi-k.net/scientific-advisory-committee/

Anyone wishing to know more about what is involved in being a trustee is invited to contact me as the current chair of trustees.

Peter Haynes, Psi-k Chair

Current trustees:
Igor Abrikosov (Linköping University, Sweden)
Silke Biermann (École Polytechnique, France)
Stefan Blügel (Forschungszentrum Jülich, Germany)
Claudia Draxl (Humboldt University of Berlin, Germany)
Peter Haynes (Imperial College London, UK)
Nicola Marzari (EPFL, Switzerland)
Elisa Molinari (University of Modena, Italy)
Arash Mostofi (Imperial College London, UK)
Risto Nieminen (Aalto University, Finland)
Lucia Reining (École Polytechnique, France)

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 Symposium on Frontiers of Electronic-Structure Theory with a special focus topic that changes from year to year. When in person, there has also been an informal Psi-k Get-Together evening event.

In 2022 the symposium will be “Frontiers of Electronic-Structure Theory: Focus on Artificial Intelligence applied to Real Materials”, organised by Georg Kresse, Mariana Rossi and Michele Ceriotti.

We are now seeking suggestions from the community for the focus session at the 2023 DPG Spring Meeting that will be held in Dresden from 20th to 24th March. These will be discussed by the Psi-k Scientific Advisory Committee [https://psi-k.net/scientific-advisory-committee/] at its meeting on 26th November this year.

Suggestions should include a proposed title, a brief outline of the scope of the topic and its timeliness and potential organisers and invited speakers. Please send these to [email protected] by 19th November 2021. A list of recent topics covered follows.

Claudia Draxl
Symposium coordinator

Peter Haynes
Chair of Psi-k

 

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

Volker Heine Young Investigator Award

CONGRATULATIONS!

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

ZOOM LINK TO JOIN

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

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 http://psi-k.net/ ].

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 http://psi-k.net/workshops/  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 (http://psi-k.net/groups ) and Trustees (http://psi-k.net/admin/ )  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 (http://psi-k.net/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

SUBMIT YOUR OUTLINE PROPOSALS HERE

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