All posts by Damian Jones

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

IWCE2018 — International Workshop on Computational Electrochemistry

IWCE2018, the International Workshop on Computational Electrochemistry,  was held from 9th to 12th of July 2018 at Aalto University, in the Helsinki metropolitan area (Finland).

The workshop consisted of a one-day tutorial with invited lectures followed by three days of scientific presentations and discussions. Information about the topics covered, the program and the invited speakers can be found on the workshop web site.

A detailed report of the workshop can be downloaded from here.

NOMAD Summer, a Hands-on Course on Tools for Novel Materials Discovery

The first NOMAD (Novel Materials Discovery) summer school, called NOMAD Summer, a Hands-on Course on Tools for Novel Materials Discovery was held from September 25 – 29, 2017, in Berlin, Germany. Being fully dedicated to data-driven research, it was the first of this kind world-wide and as such got a lot of attention. This workshop did not only demonstrate NOMAD’s achievements, but also taught the usage of the wide range of NOMAD tools, in order to take advantage of these developments and the large amount of data gathered by this project. The eight sessions were organized by topics, covering

  • Data repositories
  • NOMAD Encyclopedia
  • Advanced Graphics
  • High-throughput calculations & data quality
  • Data analytics (four sessions)

Each of the sessions started with talks, giving scientific insight and preparing the ground for the following hands-on sessions. The availability of on-site computing resources and many tutors ensured the best possible assistance for the attendees. The easy handling of the NOMAD tools was also strongly enhanced by relying on NOMAD’s concept for its infrastructure, which neither needs any installations or preparations on the clients’ computers, nor any other (even user-friendly) state of the art tool (like e.g. Jupyter notebooks).

Read the full workshop report here.

Many-body response functions in the Questaal code

Daresbury Laboratory, UK, 21-25 May 2018

Organizers: Mark van Schilfgaarde, Jerome Jackson, Martin Lueders, and Leon Petit

Splendid sunshine greeted the 29 participants of the second Daresbury Questaal school, which took place between 21 – 25 May 2018.  The focus for the school was the application of the all-electron, full-potential linearized-muffin-tin (LMTO) code Questaal ( to the calculation of response functions with many body perturbation theory and dynamical mean field theory.  The highlight of the school was providing a clear description of these methods alongside practical training in performing such advanced calculations for real material problems and experiments.  The school was sponsored by the CECAM Daresbury node, the UK’s CCP9 collaboration and the Psi-k network.

The aim of the school was to enable the participants to derive optical and magnetic responses of materials by training them in the relevant theories an instructing them in the operation of the different codes in the Questaal package.  The need for advanced theories for calculating response functions was made clear in a talk by Toby Perring (ISIS Neutron and Muon Source) who gave a detailed introduction into the capabilities and relative merits of modern neutron and x-ray scattering techniques. Continue reading Many-body response functions in the Questaal code

2019-20 CECAM-Psi-k Research Conference

2019-20 CECAM-Psi-k
Research Conference

CECAM and Psi-k launch every year a call to organize a high-profile common research conference on an outstanding subject in the broad area of computational materials science; topics can range from applications in solid-state materials, soft matter, or biomolecules, to theoretical, methodological, and algorithmic advances.

We particularly encourage proposals that promote interdisciplinary exchange and focus on exceptional scientific challenges that go beyond current boundaries and foster the discussion of new developments.

The conference should typically last between 3.5 and 5 days, and target a max of 100 participants, with a structure and format dedicated to foster plentiful discussions and informal interactions among the participants, proactively engaged by conference organizers and discussion leaders.

Proposals must be submitted online at All conference proposals will be peer reviewed, discussed, and ranked by a scientific panel composed by 3 members proposed by CECAM, and by 3 trustees of Psi-k.

In the proposal, emphasis should be placed on outlining the challenging scientific issues, which will be the focus of the event, and in establishing the proposed list of speakers and participants. Active participation of scientists at different stages of their career, and especially early states, is very encouraged, as is diversity in the speakers and leaders. The proposal should include information on the venue, which can take place anywhere in Europe, and a tentative budget. CECAM and Psi-k are committed to support the event with up to 30000 euro. Conference fees may be charged only to cover costs.

The call will be open until September 30th 2018 and the final outcome will be communicated during the autumn. The conference must take place between April 2019 and March 2020.

For further information, please do not hesitate to contact us.

Ignacio Pagonabarraga
CECAM Director
[email protected]
Nicola Marzari
Psi-k Chairman
[email protected]

2019-20 Psi-k Event Application

Herewith we solicit for proposals for activities in the field of electronic-structure theory and calculations to be held between 1 April 2019 and 31 March 2020, to be funded (in full/partially) by the Psi-k Network and Charity.

Psi-k has introduced a two-step application process, to improve planning and avoid duplication of efforts.

First, a pre-proposal should be submitted by Friday 31 August 2018 (midnight CEST), describing the planned event. The working groups ( 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 working group leaders or members beforehand.

Feedback will be provided by Friday 14 September 2018. Pre-proposals that have been approved, or mergers that have been successfully negotiated, will then have to submit a full proposal by Friday 12 October 2018. These proposals will be evaluated and approved with full or partial funding, or declined, at the Psi-k meeting of the Scientific Advisory Committee ( and working group leaders, on Friday 23 November 2018.

Psi-k typically funds schools (1-2 weeks), workshops (2-3 days), international conferences (2-5 days), and code/method tutorials (3 days-1 week), with a focus on electronic- structure methods, developments, and applications. Its mission statement is available at Typical 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 2018-19 activities).

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

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

This form (as one single PDF document) should be uploaded by the deadline of Friday 31 August 2018 (midnight CEST) at

Please name your file as follows:
(example: Jones_Fundamentals_of_QM_April2019.pdf).

Pre-proposal WORD document
Pre-proposal PDF document

Reporting: The organizers of successful proposals must deliver a report of the event, and preferably provide access to the presentation materials through the Psi-k website.

With best regards,

Nicola Marzari
Psi-k Chairman

Peter Dederichs
Psi-k Financial Officer

Workshop on Spectroscopy and Dynamics of Photoinduced Electronic Excitations

From the 8th to the 12th May, over 100 scientists from over 30 countries have gathered at the Abdus Salam ICTP in Trieste, Italy, to attend the Workshop on Spectroscopy and Dynamics of Photoinduced Electronic Excitations. This workshop had the goal to put together experts in investigation of photoinduced electronic excitations in real materials. This field has experienced tremendous progress recently, mainly thanks to developments in experimental techniques, like ultrafast spectroscopy, and in theoretical methods, like many-body perturbation theory and time-dependent density functional theory. Processes of interest include photoabsorption, exciton dynamics, and charge transfer. These issues are of interest for fundamental research, but are also relevant for applications in photovoltaics, optoelectronics, and photocatalysis. The workshop consisted of lectures from leading experts in both theoretical and experimental research, and seminars on career development. Continue reading Workshop on Spectroscopy and Dynamics of Photoinduced Electronic Excitations

Share your forum posts and workshop reports to social media

Did you know that you can now share your Psi-k forum posts to Twitter and Facebook?

Reach a wider audience by tweeting your forum posts – or workshop reports – direct from the Psi-k website.

If you open the posts in the forums, or the workshop reports posted to the front page magazine, you will now see the sharing buttons at the bottom of the page.

Thank you to Mike Towler for his development work!

3rd NOMAD (Novel Materials Discovery) Industry Workshop

3rd NOMAD (Novel Materials Discovery) Industry Workshop
Cumberland Lodge, Windsor, Berkshire, SL4 2HP
February 5, 2018 to February 6, 2018

The objectives of NOMAD Centre of Excellence (CoE) include the creation of a materials encyclopaedia, the development of Big-Data analytics and advanced graphics tools for materials science and engineering. These goals are complementary with those of the other two CoEs supported by the European Commission and active in the field of CECAM activities (E-cam and Max). The NOMAD Researchers are currently creating a large, homogenized materials database, as well as the analytical tools and code developments necessary to extract information from it.

This was the third (and last) of a series of three industry meetings organised annually by NOMAD to get together with industry representatives. The purpose of the meeting is to listen and gather the feedback of industry on their needs and plans concerning materials data, and to in- form/train them on data-analytic tool-usage.  In addition, we share the recent developments NOMAD has carried out. At the end of each meeting, a commission made of NOMAD PI’s and selected Industrial representative discuss the outcome of the meeting and plan in which direction NOMAD development should go in order to meet the industry needs. In particular, the meeting is structured such that in a first instance, invited industry representatives present and discuss the main activities carried out in their company. In second instance, speakers from each NOMAD work package present the most recent developments and features incorporated into the NOMAD’s framework. Below we summarise what has been discussed for each work package.

Read the full workshop report here.

The electrode potential in electrochemistry – A challenge for electronic structure theory calculations

Castle Reisensburg near Ulm/Germany
November 26 – 29, 2017

Organizers: Axel Gro (Ulm University, Germany),
Michiel Sprik (Cambridge University, UK)

Processes at electrochemical electrode-electrolyte interfaces are of tremendous technological importance, in particular in the context of electrochemical energy storage and conversion. Still, atomistic  details of structures and processes at these interfaces are often still not known. This calls for a close collaboration between experiment and theory on an atomistic level. However, quantum chemical  studies addressing atomistic details of electrochemical interfaces face severe fundamental theoretical, computational and numerical

Among of the most severe problems is the proper theoretical quantum chemical description of the electrode potential. In electrochemistry, structures and properties at the  electrodeelectrolyte interface are governed by the electrode potential which has to be kept constant along the simulation of electrochemical processes. Yet, almost all of the fi rst-principles electronic structure studies addressing electrochemical systems are performed in the so called constant charge mode which, however, does not correspond to the set up used in electrochemistry experiments. It was the purpose of this purely theoretical workshop, organized by Axel Gro (Ulm University, Germany) and Michiel Sprik (Cambridge University, UK), to bring together experts in the fi eld of theoretical electrochemistry to review the current status of the field, but also to identify promising future developments. Although the main focus of the workshop was the proper theoretical  description of varying electrode potentials, also other issues such as the appropriate modeling of liquid electrolytes were addressed.

Read the full workshop report here.