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.

Report on Quo vadis Self-Interaction Correction (QVSIC)? September 23-26 2019, Freiberg, Germany

Group photo QVSIC
QVSIC group picture.
Prof. John P. Perdew and Prof. Hannes Jonsson are in the middle of the first row.

Psik funded workshop Quo vadis Self-Interaction Correction (QVSIC)?   September 23-26 2019, Freiberg, Germany

The meeting brought together together senior experts and young researchers from all over the world. The workshop took place in Freiberg, Germany and 27 scientists from 6 countries attended.  The participation of Prof. John P. Perdew, Prof. Hannes Jonsson and Prof. Mark R. Pederson, three researchers who have developed important concepts of self-interaction correction (SIC) within density functional theory was a great experience and an honour for all the participants.

The main topics were:

  • Successes and failures of SIC
  • Real and complex-valued orbitals for SIC
  • Generalizations of SIC
  • Alternative SIC methods

The scientific program contained 3 plenary talks, 15 invited talks and 10 poster presentations. Further details of the workshop can be found online or see Report_onQVSIC_meeting2019

Hermes 2018 Summer School in Computational Materials Science and Scientific Communication


Hermes 2018 Summer school began with an inspiring introductory lecture from keynote speaker Prof. Adrian Sutton, sharing with us his exciting story of his academic work and personal journey in condensed matter physics and materials science. Prof. Sutton is a fellow of the Royal Society and one of the founders of the Thomas Young Centre for the theory and simulation of materials in London.

Prof. Sutton’s talk discussed the importance of recent developments in materials science and the potential impact of future technological materials on human life. For example, he discussed polymer/plastic technologies, how important plastics have become in our everyday lives, as well as the impact of these technologies on the environment and how we can make a difference as theoretical/computational scientists.

Following the keynote lecture, informal discussions continued over dinner in the beautiful dining halls of the Cumberland Lodge. The evening ended with an informal ice-breaking social mingle, allowing the participants to relax, explore the great Windsor Park and the lodge itself while getting to know each other.

A demanding several days awaited: a series of graduate lectures focusing on the main branches of computational materials science, a series of workshops on those topics (molecular dynamics, density functional theory and finite element modeling), and a seriesof lectures and workshops on science communication, to be put to use in the poster session and presentation competition. Continue reading Hermes 2018 Summer School in Computational Materials Science and Scientific Communication

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/CECAM Workshop on Ultrafast Physics from Molecules to Nanostructures

Joint Psi-K / CECAM workshop: Ultrafast Physics from Molecules to Nanostructures
Dates: 7-10. October 2019
Location: San Sebastian, Spain

The impressive progress in ultrafast laser technology, ranging from the femtosecond to the attosecond timescale and from the THz to the XUV frequency range, is making possible to probe real-time electronic and nuclear dynamics in atoms, molecules and solids. Fundamental insight can be gained into the primary photoinduced processes in systems with growing level of complexity. The capability of following and steering ultrafast dynamics has tremendous impact in a wide range of applications, from materials science to life sciences.

Clearly, advances in theories and methods inevitably require an intense exchange with the experimental community due to the complexity of the systems and of the measurements. In the last decade the effort in developing predictive and computationally feasible methods has virtually exploded. Ab initio approaches based DFT and nonequilibrium Green’s function (NEGF) have recently made contact with time-resolved experiments in 2D systems and nanostructures. Other ab initio methods based on wavefunctions (e.g., ADCn, CASPTn) or reduced quantities (e.g., TDDFT, NEGF) are opening up high prospects to access the electron-nuclear subfemtosecond dynamics in molecules. Furthermore, accurate real-time numerical methods have been put forward for strongly correlated model systems (e.g., TD- DMFT and DMRG).

The workshop has gathered world-leading experimental, theoretical and computational experts working in the field of electronic and nuclear dynamics in atoms, molecules and solids. These four days have provided a unique cross- fertilization opportunity to advance the current ab-initio state-of-the-art approaches. Several key and crucial questions have been vividly and intensely debated: how to extend the accuracy of ab-initio methods out-of-equilibrium? How to efficiently benefit from the advances in computation facilities to simulate the nonequilibrium dynamics of large molecules, nanostructures and solids? How to translate laser-pulse features (pulse center frequency, bandwidth, duration, fluence, polarization) into boundary conditions and suitable approximations for the computational tools? Can we devise a series of tools and procedures to provide to the community? We have also confronted different theoretical formulations of experimental outcomes, discuss their range of applicability as well as their physical and numerical limitations. For the various approaches we have explored how to include the missing physics and whether this inclusion is numerically feasible.

Giulio Cerullo (PM, Milano)
Hardy Gross (MPI, Halle)
Andrea Marini (CNR, Rome)
Mauro Nisoli (PM, Milano)
Angel Rubio (MPI, Hamburg)
Gianluca Stefanucci (UTV, Rome)

Read the full report here.


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

Big Data Summer: A summer school of the BiGmax Network

Platja d’Aro, Spain, September 9 – 13, 2019



Gerhard Dehm
Max-Planck-Institut für Eisenforschung, Düsseldorf, Germany
Claudia Draxl
Humboldt-Universität zu Berlin, Berlin, Germany
Matthias Scheffler
Fritz Haber Institute of the Max Planck Society, Berlin, Germany
Jilles Vreeken
CISPA – Helmholtz Center for Information Security, Germany


Materials science is entering an era where the growth of data from experiments and simulations is expanding beyond a level that is addressable by established scientific methods. The so-called “4 V challenge” – concerning Volume (the amount of data), Variety (the heterogeneity of form and meaning of data), Velocity (the rate at which data may change or new data arrive), and Veracity (uncertainty of quality) is clearly becoming eminent. Issues are, for example, an early discrimination between valuable and irrelevant experimental data, understanding errors in both experiment and theory, and assigning error bars and trust levels to density-functional theory high-throughput screening results, just to name a few. Most importantly, however, is that Big Data of materials science provide a significant chance for new insight and knowledge gain when fully exploiting its information by artificial intelligence concepts and methods. All the above aspects – from data processing to exploiting the potentials of data-driven materials science – require new and dedicated approaches.

Continue reading Big Data Summer: A summer school of the BiGmax Network

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



The Department of Chemistry and the Thomas Young Centre at Imperial College London and the Theoretical Chemistry Group of the University of Torino, in collaboration with the Computational
Materials Science Group of the Science and Technology Facilities Council (STFC), organized the 2019 MSSC Summer School on the “ab initio modelling of crystalline and defective solids with the CRYSTAL code”.

CRYSTAL is a general-purpose program for the study of periodic solids. It uses a local basis set comprised of Gaussian type functions and can be used to perform calculations at the Hartree-Fock, density functional or global and range-separated hybrid functionals (e.g. B3LYP, HSE06), double hybrid levels of theory. Analytical first derivatives with respect to the nuclear coordinates and cell parameters and analytical derivatives, up to fourth order, with respect to an applied electric field (CPHF/CPKS) are available.

The school provided an overview of the underlying theory and fundamental issues affecting use of the code, with particular emphasis on practical issues in obtaining reliable data efficiently using modern computer hardware.

All information about the school can be found on this website:

Read the full workshop report here: MSSC2019_Psi-k_report

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!!!

Scientific Report on the “Workshop on Computational Physics and Material Science: Total Energy and Force Methods 2020”

This event was the latest in the “mini” series associated with the “Total Energy and Force Methods” workshops, held at ICTP in Trieste every two years. Since 1987 the Trieste workshops have taken place in odd-numbered years, alternating with the mini workshops, held each even-numbered year in a different location. The most recent workshops of the mini series took place in Madrid (2000), Tenerife (2002), Paris (2004), Cambridge (2006), Bonn (2008), Shanghai (2010), Barcelona (2012), Lausanne (2014), Luxembourg (2016), and Cambridge (2018).

The workshop focused on the most recent developments in the field of electronic structure methods from the first-principles perspective, their diverse applications and mathematical foundations. The numerous approaches that are developed and used in the electronic-structure community provide the foundation for computing many physical and chemical properties of solids, liquids, and low-dimensional systems. However, there are numerous challenging applications for which the level of approximation is insufficient or where computational costs are prohibitive for accurate quantitative prediction of material properties. Therefore, continued efforts are devoted to the improvement of existing methods, and the development of new methods.

Read the full report here:


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