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…

           

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> cecam.org 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).

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!

 

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