All posts by Damian Jones

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

8th School and Workshop on Time-Dependent Density-Functional Theory: Prospects and Applications

August 20th-31st, 2018
Benasque Center for Science “Pedro Pascual”, Benasque, Spain

Organizers: Angel Rubio, Eberhard K. U. Gross, Miguel A. L. Marques, Neepa Maitra, Alberto Castro

There are many alternative schemes to approach the time-dependent, out-of-equilibrium, many-electron problem. Time-dependent density-functional theory (TDDFT) has a significant “market share” due to the same reasons that make conventional ground state density-functional theory (DFT) a successful scheme: the fairly good predictive power at a moderate computational cost. As a consequence, its use has quickly grown, and its reliability for many purposes has been sanctioned by many applications and benchmarks over the years. As the computational resources increase, however, various alternatives such as advanced post-Hartree Fock multi-configuration schemes or many-body perturbation theory techniques can be applied to larger systems, and may provide more precise results. Newer and more intriguing possibilities, such as the direct solution of the many-electron Schrödinger equation with quantum computers, and the use of machine learning techniques for the prediction of many properties, appear also in the horizon. It is therefore necessary to review the capabilities and perspectives of TDDFT. This is the main goal of the Workshop, and of the School that we organized immediately before the Workshop.

This School+Workshop event is in fact a new iteration of a series dedicated to TDDFT, that started in 2004. It takes place every two years, a periodicity that we feel that is adequate to follow the advances in the topic. However, it always takes place in Europe, and there was a strong demand for a similar event taking place in the US, due to the difficulties in the travel, specially for students and young researchers. Fortunately, the demand was met in the last year by a similar event (a school on TDDFT followed by a workshop on first principles approaches to the electronic excited states problem) that took place in Telluride, Colorado. Part of the organizers of this event were also present in Benasque, and the goal is to periodically repeat the US event, also every two years if possible. It should be noted, also, that a similar event is being planned in Asia (Tsukuba, Japan), by Prof. K. Yabana.

You can read the full workshop report here.

Photoinduced Processes in Embedded Systems (PPES)

Organizers: Claudia Filippi (University of Twente, The Netherlands),  Filippo Lipparini (University of Pisa, Italy), Benedetta Mennucci (University of Pisa, Italy)

The scientific aim of the Psi-k workshop “Photoinduced Processes in Embedded Systems” was to bring together researchers from the physics, chemistry, and biophysics communities working on the computational study of photo-physical processes in complex systems. Modelling such phenomena is challenging since they involve very different space and time scales, from the extremely fast, localized absorption of light to the collective, slow motions of the environment.

The workshop has focused on some of the most recent theoretical and algorithmic developments in the field such as:

  • DFT embedding for excited states
  • Hybrid QM/Classical approaches
  • Highly-correlated methods for excited-state dynamics
  • TDDFT outside the Franck-Condon region
  • Non-adiabatic dynamics

These methodological aspects have been framed in the context of realistic applications to materials and biosystems such as:

  • Natural photosynthetic systems
  • Photo-induced signal transduction in bio-systems
  • Bio-mimetic light-driven molecular devices
  • Photo-induced charge propagation in solar-energy devices

You can read the full workshop report here.

Emergence of surface and interface structure from friction, fracture and deformation

The workshop on Emergence of surface and interface structure from friction, fracture and deformation , held at CECAM HQ in Lausanne from 24-27th July 2018, considered the topographic, morphological and chemical structure of surfaces and interfaces that arises from mechanical processes and how this structure affect the mechanical behaviour of materials but cannot typically be systematically controlled. As well as Psi-k, the workshop received support from CECAM, the DFG and EPSRC.

You can read the full workshop report here.

8th International ABINIT Developer Workshop

Initiated in 2002, the series of ABINIT developer workshops are organized every two years (Louvain-la-Neuve 2002, Paris 2004, Liège 2007, Autrans 2009, Han-sur-Lesse 2011, Dinard 2013, Liège 2015) and plays an important role in the life of the ABINIT community. It is the occasion for the most active ABINIT developers — as well as a few expert users — and selected invitees, to gather and exchange information, and present recent developments. The future of ABINIT is also discussed, and recommendations are issued.

The workshop in Fréjus followed the spirit of preceding workshops and was particularly fruitful. This year, the number of participants reached 39 people. Workshop program, abstract and oral presentations (pdf) are permanently available on the website of the conference ( linked from
ABINIT website.

You can read the full workshop report here.

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