To all in the Psi-k Community,

I’m writing with an important update regarding the Psi-k mailing list. As many of you will have noticed, posts to the mailing list have been suspended for the past few months. This was because a surge in demand created an unsustainable backlog of posts, so new posts were suspended to allow the backlog to clear.

Whilst this has addressed the symptom, the underlying issue is that the mailing list has grown beyond the capacity of the platform around which it was built (it now has around 10,000 members, and around 1M emails sent per month). 

At the most recent meeting of the Board of Trustees, the consensus was to not reopen the existing mailing list, but to move to a new platform as quickly as possible.

The new platform is Jiscmail. This is the UK’s national academic mailing list service. The mailing list address is[email protected]. I would like to thank members of the Psi-k Working Groups and Scientific Advisory Committee for beta-testing the new system over the past couple of weeks. I would also like to thank Mike Towler for all his work and dedication in setting up and maintaining the existing mailing list over many years.

Some features of the new mailing list include:

1. Only members may post to the list, but membership is open to anyone by clicking “subscribe” at the mailing list’s webpage https://www.jiscmail.ac.uk/cgi-bin/webadmin?A0=psik-forum

2. To limit fake subscriptions, when you request membership of the list, you will receive a confirmation email that needs to be responded to before subscription is activated.

3. To limit inadvertent emails, when you post a message, you will receive an email asking you to confirm that you wish to send the message.

4. Messages are held until a moderator (one of the Trustees) releases it, so there will be a short delay between sending your message and it being disseminated to the list.

5. No attachments are permitted and messages with attachments will be automatically rejected. Instead, please host your attachment on an external server/platform and provide the link in your post.

6. Messages are archived publicly on the mailing list’s webpage.

7. There is a code of conduct that members must adhere to, which is available to view upon subscription.

The old mailing list will remain suspended for general posts from the community, but will continue to be used for important Psi-k announcements during a transition period, which will be until the Psi-k Conference at the end of August 2025.

In summary, if you wish to post and/or remain informed of announcements from the Psi-k community (job adverts, events, etc), then please join the new mailing list now via the link above!

Best wishes,

Arash Mostofi
Psi-k Chair

https://psi-k.net/general-announcements/chairs-announcement-new-psi-k-mailing-list

The call for outline stage funding proposals for Psi-k activities that will take place in 2025-26 is now open. Please see https://psi-k.net/workshop-funding/ for details.

The deadline for submission is Monday 22 July 2024. Proposed activities must take place between 1 April 2025 and 31 March 2026.

https://psi-k.net/general-announcements/call-outline-stage-funding-proposals-for-psi-k-act

Dear all,

It is a great pleasure to invite you to the upcoming joint annual conference between CECAM and Psi-k:

2024 CECAM Psi-k research conference — Electronic-structure simulations for large-scale facilities: Opportunities, challenges, and roadmaps

Tue May 28 2pm (CEST) to Fri May 31 1pm (CEST), 2024

The conference will be live-streamed to anyone interested (no registration needed). The short link to the zoom is https://bit.ly/44NRytV. The QR code to access is attached.

For all details, program, and application for in-person participation:

https://www.cecam.org/workshop-details/electronic-structure-simulations-for-large-scale-facilities-opportunities-challenges-and-roadmaps-1207

The following topics will be covered: 

• Electrons and phonons; 
• magnetic spectroscopies; 
• X-ray spectroscopies; 
• light-matter interactions; 
• data and workflows.

Looking very much forward to this event,

Nicola Marzari (EPFL and PSI), Barbara Montanari (STFC), Leon Petit (Daresbury), Giovanni Pizzi (PSI), David Prendergast (Lawrence Berkeley), Gilberto Teobaldi (STFC) 

Please share to your communities and networks…

Download a copy to print and share.

As we move into a new year Psi-k is delighted to announce the election of a new Chair, Professor Arash Mostofi of Imperial College London. Professor Mostofi will follow on from previous Chair, Professor Peter Haynes, who has now come to the end of his term.

Arash Mostofi is Professor of Theory and Simulation of Materials in the Departments of Materials and Physics at Imperial College London. His research is dedicated to the development and application of first-principles modelling tools for the theory and simulation of materials. He is an original author and developer of the Wannier90 and ONETEP codes and his research interests include electronic structure software development, 2D materials, defects and interfaces, and perovskite and layered perovskite oxides.

We would like to take this opportunity to thank Professor Haynes for his leadership of Psi-k over the last three years and look forward to working with him as the Chair of the next Psi-k Conference that will be held in Lausanne, Switzerland in 2025.

The call for outline funding proposals for events taking place in 2024-25 is now OPEN ➡️➡️➡️ https://psi-k.net/workshop-funding/. The deadline for submissions is 17 July. Events must take place between 1 April 2024 and 31 March 2025.

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.

Abstract

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

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.