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.

The poster of Psi-k funded workshops in 2023/2024 is now available to download… https://psi-k.net/workshops/.

Please share to your mailing lists – or print a copy and display it on your noticeboards.

JOIN THE MEETING HERE

(Password: 900191)

Many congratulations to the former Psi-k Chair, and current Trustee, Nicola Marzari  and his team on winning the inaugural PRACE HPC Excellence Award for their work in the discovery and characterization of novel two-dimensional materials!

You can read about their work here.

Interested in promoting discussion and fostering collaborations in research areas of broad mutual interest for CECAM and Psi-k?

Submit your expression of interest to organize a CECAM Psi-k Research Conference in 2023 by filling the simple form at:

https://www.cecam.org/submit-psi-k-proposal

Deadline for submission of the expression of interest: 4 September 2022

Diversity (specific expertise in simulation and modelling, geographical, gender, career stage…) and interdisciplinarity among organisers and participants are key evaluation criteria.

The CECAM Psi-k Research Conference is a forum to explore and foster progress in exciting new topics and open questions of interest to different communities in simulation and modeling, rather than another opportunity to showcase consolidated research. The proposed duration and format of the event should reflect this spirit, with ample time set aside for common discussions and informal exchanges.

Details of previous CECAM Psi-k Research Conferences can be found online.

If selected for further evaluation, you will be invited to submit a full proposal – format similar to previous years – at the end of September 2022, with a deadline for submission on 31 October 2022.

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

NOTES

• 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].

SUBMIT YOUR OUTLINE PROPOSAL HERE

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: https://www.psik2022.net

Warmest wishes,

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