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

*** Deadline for Applications – 15 April ***

The Volker Heine Young Investigator Award recognizes individuals for their outstanding computational work in the areas covered by the Psi-k mission statement (“…to develop fundamental theory, algorithms, and computer codes in order to understand, predict, and design materials properties and functions”). There will be one award of 2’500€ and four runner-up prizes of 500€ each.

Young researchers are invited to put themselves forward for the Volker Heine Young Investigator Award. Details of how to apply plus a description of the selection process can be found on the award website. The deadline for applications is 15 April 2021.

Under normal circumstances the selected finalists would have presented their work during the Psi-k Conference. However, with the postponement of the Conference to 2022 the finalists will now present at a special Volker Heine Award Ceremony online seminar on 9 September 2021.

We look forward to receiving your applications for this prestigious award.

APPLY  FOR THE VOLKER HEINE AWARD

Follow us on Twitter…

Are you on Twitter?

Do you follow Psi-k?

Follow us for the latest job and events announcements, workshop reports and updates about Psi-k and it’s activities, including funding calls and community meetings.

Tag us in your announcements relating to Psi-k or the Psi-k community – @Psik_Network. If you are organizing a Psi-k funded workshop, conference or school tag us in your tweets and announcements for retweets and wider coverage.

Volker Heine Young Investigator Award

The Volker Heine Young Investigator Award recognizes individuals for their outstanding computational work in the areas covered by the Psi-k mission statement (“…to develop fundamental theory, algorithms, and computer codes in order to understand, predict, and design materials properties and functions”). There will be one award of 2’500€ and four runner-up prizes of 500€ each.

Young researchers are invited to put themselves forward for the Volker Heine Young Investigator Award. Details of how to apply plus a description of the selection process can be found on the award website. The deadline for applications is 15 April 2021.

Under normal circumstances the selected finalists would have presented their work during the Psi-k Conference. However, with the postponement of the Conference to 2022 the finalists will now present at a special Volker Heine Award Ceremony online seminar on 9 September 2021.

We look forward to receiving your applications for this prestigious award.

APPLY  FOR THE VOLKER HEINE AWARD

Happy New Year from Psi-k

Dear Psi-k Community,

Happy New Year!

As I begin my term as Chair of Psi-k I would like to thank my predecessor Nicola Marzari for his tireless efforts on behalf of us all over the last three years, as well as his continuing contribution as a trustee and Chair of the 2022 Conference in Lausanne.

Psi-k has always been a grass-roots organisation that relies on the active participation of its members in proposing and delivering the activities we support. If you are not sure how to get involved then I strongly recommend watching the recording of our first community webinar, delivered on 27 November 2020 and now available here…

The ‘People’ section of our website also lists key contacts: the trustees and members of our Scientific Advisory Committee and Working Groups.

While our programme of activities for 2021 will look different from normal, I do hope that the increase in online events will provide an opportunity for wider participation, especially this year’s highlight, the Volker Heine Young Investigator Award.

Best wishes,

Peter Haynes

Special Issue on Crystals “First-Principles Simulation—Nano-Theory”

Dear colleagues,

We would cordially invite you to contribute a research article, review, short communication or perspective to the “First-Principles Simulation—Nano-Theory” Special Issue on Crystals.
The submission deadline is 30 December 2020.
Website: https://www.mdpi.com/journal/crystals/special_issues/First-Principles_Nano-Theory

This Special Issue intends to serve as a unique multidisciplinary forum covering broad aspects of the science, technology, and applications of first-principles simulations.

The potential topics include, but are not limited to:

  • New theory of first-principles simulation
  • Development of first-principles calculation code
  • Computer science of first-principles calculation
  • Simulation of molecules, solid, condensed matter, mineral, surface, and nanostructure
  • Simulation of nanodevice
  • Simulation of soft matter
  • Chemical and pharmaceutical application of first-principles simulation

If more than 10 papers are finally published in this Special Issue, we will establish a best paper award in which the selected winner will receive the opportunity to publish a future paper free of charge in our journal.

Best regards,
Dr. Tomoyuki Hamada
Dr. Paolo Restuccia
Guest Editors

Happy 90th Birthday Volker Heine

Saturday 19 September 2020 will mark the 90th birthday of Volker Heine, one of the founders of Psi-k and considered a pioneer of theoretical and computational studies of the electronic structure of solids and liquids and the determination of physical properties derived from it.

Best wishes Volker from everyone at Psi-k. We hope that you have a great birthday and, despite current circumstances, can celebrate this milestone in style!

 

* Deadline 31 July * Pre-proposals call for 2021-22 Psi-k activities

The deadline for submitting pre-proposals for 2021-22 Psi-k activities funding is next Friday – 31 July. Don’t miss out… submit your pre-proposal online now. All information is included in the announcement below.

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

In normal years 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 https://psi-k.net/workshops/ for the 2020-21 activities).

For this call, while we plan to support some of these more traditional activities, we also call for 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 pre-proposals is for events that will take place between 1 April 2021 and 31 March 2022.

Please note: for this year only events that take place in August and September 2021 will NOT be considered for funding to avoid a clash with the rescheduled Psi-k Conference that will take place in Lausanne, 23-26 August 2021.

Pre-proposals should be submitted online by Friday 31 July 2020 (midnight UK time), describing the planned event (download a draft of the form here). Psi-k Working Groups (https://psi-k.net/groups) and Trustees (https://psi-k.net/admin/) will either approve this pre-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 21 September 2020. Pre-proposals that have been approved or mergers that have been successfully negotiated will then be invited to submit a full proposal by Friday 30 October 2020. These proposals will then be evaluated and approved – with full or partial funding – or declined at the meeting of the Trustees, Scientific Advisory Committee (https://psi-k.net/scientific-advisory-committee/) and Working Group leaders on Friday 27 November 2020.

The evaluation of the pre-proposals and full proposals will be based on:

  1. the scientific quality of the proposal,
  2. its intellectual inclusiveness and diversity of representatives,
  3. the scientific merit of the organizers, and
  4. appropriateness of budget, while of course
  5. responding to the Psi-k mission statement

SUBMIT YOUR PRE-PROPOSALS HERE.

The story of Psi-k: From CCP9 to Psi-k

Click here to read a brief, personal and unofficial account of the first 25 years of the Psi-k Network, written by members of the Band Theory Group at STFC Daresbury Laboratory. This is a record of the authors own recollections, particularly of events in the early days, and of the subsequent evolution of the Network as the scientific field itself evolved technically and intellectually. It is important to note that this is a record of how the authors saw things; it is in no way intended to be an “authorized history” of Psi-k.

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