All posts by Damian Jones

Member of the STFC Scientific Computing Department. Based at STFC Daresbury Laboratory, Warrington, UK.

Pre-proposals call for 2021-22 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].

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 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, 23-27 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 ( and Trustees ( 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 ( 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


Psi-k 2020 conference postponed to next year (August 2021)

Dear Psi-k’ers,

As mentioned earlier, the COVID-19 created much uncertainty regarding whether the Psi-k conference could be held this year. It has now been decided by the Board of Trustees that it is indeed not possible to ensure that the conference can take place this September. The conference is therefore postponed to next year, and it will be held on August 23-26, 2021, preserving the same format, plenary and invited speakers, and symposia.

The registration platform will be reopened later this year – we will contact you directly in the coming days in case you had already registered for this year.

We are in the process of reconfirming the participation of the speakers.

Thank you for your understanding and we look forward to meeting you next year!

Best regards,

Nicola Marzari
Psi-k conference organization

Psi-k Administration Update

Dear Psi-k Community

This is just a quick update from Psi-k administration.

Firstly, I hope that you are all doing OK and that you are managing to adapt to this new and strange situation we all find ourselves in? The last few weeks have certainly been challenging for everyone.

I am now fully set-up for home working and will be answering all of the emails received over the last few weeks in the next day or two. Thank you for your patience. As you can imagine there were certain parts of my day-to-day job that needed to be prioritised in order to ensure that things could go on as normally as possible. Everything is now in order and I can start to catch up on emails and actions that had to be put to one side.

I hope that you all continue to stay safe and that we can return to normal quickly.

Best Regards


Registration for Psi-k 2020 is now open!!!

SwissTech Convention Centre, Lausanne, Switzerland
Monday 14 – Thursday 17 September 2020



With the current COVID-19 situation causing the cancellation of major events and conferences around the world, there is now significant uncertainty regarding Psi-k 2020 as well. Although we are still hoping that the conference can take place as planned, we are following the evolution of the situation closely and expect to have a clearer idea in the next few weeks regarding whether to maintain the event, or whether to postpone it to next year.

In order to avoid incurring any potential cancellation costs, we recommend that you refrain from making any travel plans for the time being.

The registration system has been suspended until a final decision is made — if the conference is maintained this year, all registration deadlines will be extended. Participants who had already registered will be contacted once a final decision is made.

Thank you for your patience in these exceptional time, and stay safe!

This is the largest event worldwide in first-principles simulations; it is held every 5 years (the last two editions, in Berlin in 2010 and in San Sebastian in 2015, had more than 1000 participants each), and with 7 plenary talks, 140 invited talks, and 170 contributed talks it promises to be the most exciting, defining event in the field.

Early-bird deadline is May 1, 2020 – one can register right away, and submit an abstract later (by May 1, 2020, to be considered for a contributed talk, or by Aug. 1, 2020, for a poster). All information – including registration, program, accommodation, and childcare – is available at Continue reading Registration for Psi-k 2020 is now open!!!

Volker Heine on Wikipedia

How much do you know about one of the founders of Psi-k Volker Heine, who is 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?

Psi-k awards the Volker Heine Prize for young researchers during the Psi-k Get Together at the Spring DPG Meetings in Germany – the last was awarded in Berlin in 2018 – but who is Volker Heine?

Have a look at Volker’s Wikipedia page and read more about his life, research and achievements.


Workshop Ab initio Modelling of Advanced Materials (AMM 2019)
10-13 September 2019, Onegin hotel, Ekaterinburg, Russia

From 10th to 13rd September 2019 the second workshop AMM2019 devoted to the recent progress in the development and application of ab-initio based methods of calculation and thermodynamic/kinetic modeling for microstructure and finite-temperature properties of a wide range of materials was held at conference hall of Onegin hotel in Ekaterinburg, Russia. This workshop welcomed 73 participants from 14 countries (including organizers), and 3 staff members. During the workshop, 25 oral talks and 14 key-note lectures were presented. The event was sponsored Psi-k organization, and the Institute of Metal Physics Ural division RAS (Ekaterinburg, Russia).

The purpose of this workshop was to brings together prominent scientists from the area of theoretical modelling to assess the state of the art in applications of the electronic structure theory for the knowledge-based design of advanced materials. Because the AMM2019 workshop was scheduled as a satellite to the international conference on magnetism EASTMAG-2019, the cooperation-promoting atmosphere of the both events were provided. The special topic of AMM2019 was related to problems of magnetism and magnetic materials. The main focus of the AMM2019 was to provide a fruitful framework for development and dissemination of novel ideas and concepts in order to resolve the present challenges in the field and development of new strategy for design of the materials by using combined multi-disciplinary efforts.

Read the full report.

CPMD 2019 “Pushing the Boundaries of Molecular Dynamics”

CECAM-HQ-EPFL, Lausanne, Switzerland
July 22, 2019 – July 24, 2019

CPMD meetings have a tradition stretching back two decades in bringing together a diverse mix of computational scientists working on different aspects of molecular dynamics simulations, combining
aspects of electronic structure theory and statistical sampling methods, as well as state-of-the-art applications ranging from materials science to biophysics.

This edition of the meeting – which marked the 20th anniversary of the first CPMD meeting at Ringberg Castle (Munich) – focused on identifying the most pressing challenges in the field, and on discussing the most promising directions to face such challenges. Given the growing relevance of machine-learning methods in the field of atomic-scale modelling, the topic was given a particular
focus, informed the choice of the speakers and the organization of the program.

Read the full workshop report.


The “Total Energy” Workshop has been held traditionally in Trieste every two years since 1987.  This year, the Workshop is about recent progress in electronic structure methods and their applications. The aim is a critical discussion of methods and of possible combinations and challenging applications. It has become one of the most popular regular events of the international ab-initio electronic structure community.  This event also has the ambition to reach out to countries where the electronic structure community is not traditionally as strong as in Europe, the USA and Japan, in coherence with the missions of its traditional host institution, the ICTP.

This event took place at the ICTP Leornado Building in the Budinich Hall. The format included 24 (long) oral presentations given by invited speakers and a total of 110 poster presentations. The workshop was attended by a total of 240 participants (including directors and speakers) from 27 countries.

Read the full report.