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 24th ETSF Workshop on Electronic Excitations “Light-Matter Interaction and Optical Spectroscopy from Infrared to X-Rays”

24th ETSF Workshop on Electronic Excitations: Light-Matter Interaction and Optical Spectroscopy from Infrared to X-Rays

16 – 20 September 2019

Jena (Germany)


Organizers: Claudia Rödl, Gabriele D’Avino, Michiel van Setten, Guido Fratesi, Elena Cannuccia, Carina Faber

Funding and support: Friedrich-Schiller-Universität Jena, Psi-k, Michael Stifel Center Jena, Abbe Center of Photonics Jena, SFB NOA,

The 24th ETSF Workshop on Electronic Excitations focused on light-matter interaction and the theoretical description of spectroscopic techniques that nowadays probe electrons, plasmons, excitons, and phonons across different energy and time scales with unprecedented accuracy. A deep physical understanding of the underlying quantum many-body effects is of paramount importance to analyze these experimental observations, extract the wealth of information therein, and ultimately render theoretical simulations predictive.
Continue reading Report on 24th ETSF Workshop on Electronic Excitations “Light-Matter Interaction and Optical Spectroscopy from Infrared to X-Rays”

Report on “ABINIT school on ground state and linear response properties”

Location: Czech Technical University, Prague, Czech Republic


Dates: 2-9 September 2019.

Organizers: Eric Bousquet (University of Liège), Jiří Hlinka (Institute of Physics, Czech Acad. Sci.), Sabine Koerbel (Trinity College Dublin), Ladislav Kalvoda (Czech Technical University), Marek Paściak (Institute of Physics, Czech Academy of Science), Pavel Márton (Institute of Physics, Czech Academy of Science).

Sponsors: Psi-k Network, Institute of Physics of the Czech Academy of Sciences, University of Liège and Czech Technical University.

The goal of this ABINIT school was to teach the capabilities of the code related to ground state crystal structures (electronic density, structure relaxation, collinear and non-collinear magnetism, polarization from Berry phase, NEB, MD), response to external fields (electric and displacement field, Zeeman magnetic field) and properties obtained from linear response density functional perturbation theory (DFPT: phonons, dielectric constant, elastic and piezoelectric constants, Born effective charges, non-linear electro-optical coefficients, Raman intensities). New postprocessing techniques and tools were also tough (qAgate, Abipy, phonon projections), a preliminary introduction to the MULTIBINIT second-principles code developed aside to ABINIT to perform larger scale MD and parallelization of the code were also given.

The program consisted on 12 theoretical lectures of one hour, 3 short lectures of 30 minutes regarding the postprocessing tools, 9 practical tutorials of 1.5 hours and a session of one hour were each candidate can discuss his personal projects he wants to make with ABINIT. All the lectures and special tutorials not present on the ABINIT website can be found on the school website as pdf or zip files and will be accessible to any future person interested by them.

The lectures were given by a total of 8 different speakers:

– Xavier Gonze (Université Catholique de Louvain, Belgium)

– Fabio Finocchi (Pierre and Marie Curie University – Paris 6, France)

– Marc Torrent (CEA-DAM, Paris, France)

– Philippe Ghosez (Université de Liège, Belgium)

– Eric Bousquet (Université de Liège, Belgium)

– Gregory Geneste (CEA-DAM, Paris, France)

– Boris Dorado (CEA-DAM, Paris, France)

– Marcus Schmitt (Université de Liège, Belgium)

A total of 33 participants assisted to the school and they were coming from very diverse place in the world: Algeria, Belgium, Canada, Czech Republic, Germany, Ireland, Republic of Korea, Poland, Ethiopia, France, Luxembourg, India, Saudi Arabia, Spain, Switzerland, Sweden, UK and USA. This shows the global international interest of the school and its success.

A social diner has been organized on the 5th of September at the Pivovarsky brewery with visit of the micro-brewery and the tasting of 8 different beers produced locally.

All the student having given their feedback said to have been very satisfied or satisfied by the school and its organization and that they learned a lot even in topics they were familiar with.

Fundamental Challenges of Electron-Density-Based Approaches to Time-Dependent Processes and Open Quantum Systems

24.-26. June 2019, ETH Zürich, Switzerland

From 24th to 26th June 2019 the ElDeBaAp workshop took place at ETH Zürich, Switzerland. This workshop gathered experts on DFT, TDDFT, density cumulant theory, Green’s function approaches and density matrix methods to discuss theoretical challenges and open problems of their approaches.

ElDeBaAp group picture

For information about the participants and the discussed topics, please have a look at the workshop website and at the report.

Theory Meets Experiment in Low-Dimensional Structures with Correlated Electrons

This four-day workshop brought together theorists and experimenters who work on strongly correlated nanosystems adsorbed on surfaces, or on strongly correlated electrons in general. The aim of the event was to exchange ideas and discuss perspectives and future directions of characterization and description of strongly correlated nanosystems. The topics of this workshop included:

  • single-atom and single-molecule magnets, magnetic anisotropy
  • transport through nanostructures in and out of the linear-response regime
  • tuning the electronic properties via interaction with external stimuli or with a substrate
  • scanning-probe methods
  • electronic structure theory
  • advanced valence-band and core-level spectroscopies and their interpretation



18th International Conference on Density-Functional Theory and its Applications

22-26 July 2019, Alicante, Spain

The “18th International Conference on Density-Functional Theory and its Applications” was held in Alicante, Spain, in July 2019. It was the next in the great series of biennial meetings, which have taken place in Paris (1995), Vienna (1997), Rome (1999), Madrid (2001), Brussels (2003), Geneva (2005), Amsterdam (2007), Lyon (2009), Athens (2011), Durham (2013), Debrecen (2015), and Tällberg (2017).

DFT constitutes undoubtedly one of the most brilliant quantum theories developed so far, used worldwide and with outstanding applications in many scientific fields. The conference covered all range of topics, from cutting-edge developments to fascinating applications and discoveries, bringing together scientists from all around the world and from many related fields.

The scientific schedule included plenary talks (40′), invited talks (30′), contributed talks (15′), and poster sessions, with contributions to the following broad topics:

  • New developments for exchange-correlation functionals
  • Time-dependent and real-time density-functional theory
  • Application of density-functional theory in condensed matter physics
  • Application of density-functional theory in chemistry
  • Application of density-functional theory in materials science
  • Strongly correlated systems & solids

Continue reading 18th International Conference on Density-Functional Theory and its Applications

Psi-k Workshop Funding 2020 – only 2 days left to submit!

*** FINAL CALL*** There are only 2 days remaining to submit your funding pre-proposals for workshops between 1 April 2020 and 31 March 2021. The deadline for pre-proposals is this Friday, 30 August!

Herewith we solicit for proposals for activities in the field of electronic-structure theory and calculations to be held between 1 April 2020 and 31 March 2021, to be funded (in full/partially) by the Psi-k Network and Charity.

Please note: for this year only events that take place between mid-August and mid-October 2020 will NOT be considered for funding to avoid a clash with the Psi-k Conference that will take place in Lausanne, September 2020.

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 30 August 2019 (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. Continue reading Psi-k Workshop Funding 2020 – only 2 days left to submit!

Combined events “ABINIT developer workshop” and “workshop on precision quantification in DFT” – Report

20-24 May 2019, Louvain-la-neuve, Belgium.

In order to benefit from an interesting synergy, the Abinit developer (ABIDEV) workshop 20-22/5/2019, and the workshop on precision quantification in DFT (PQ-DFT) 23-24/5/2019 were organized one after the other, in Louvain-la-neuve, Belgium. Both events attracted together more than 80  people, who attended the joint social dinner, on the evening of Wednesday 22 May.

A brief account of the ABIDEV workshop is now given, followed by the one of the PQ-DFT workshop. Links to the programs, the abstracts, the videos, the lists of participants are mentioned in the text. Group pictures  are presented at the bottom. Continue reading Combined events “ABINIT developer workshop” and “workshop on precision quantification in DFT” – Report

Young Researcher’s Workshop on Machine Learning for Material Science 2019 – report

The Young Researcher’s Workshop on Machine Learning for Material Science took place in the Aalto Design Factory, Espoo, Finland on date 06th-10th/05/2019. Workshop programme, abstract book, and workshop material (i.e. tutorial material, registration of talks and slides) for download can be found at

Below we resume the highlight of the event.


The first two days of the workshop involved introductory talks and a one-day long hands-on tutorial session. The aim of this initial workshop programme was to bestow the attendees with a pedagogical and practical introduction to the most established tools and techniques exploiting machine learning algorithms employed to solve outstanding problems in physical chemistry and chemical science.

On Monday, Dr. Luca Giringhelli introduced the attendees to the nuances of material space exploration via regularized and symbolic regression, together with a didactical intro on both supervised and unsupervised learning. The key role of descriptors that need to capture the complexity of the physical system under scrutiny was highlighted. A state of the art application to the agnostic and insightful classification of binary compounds was presented. The topics of open science, reproducibility and good use of repositories were also tackled in detail. Continue reading Young Researcher’s Workshop on Machine Learning for Material Science 2019 – report

3rd Daresbury QUESTAAL School

Daresbury Laboratory, UK, 13-17 May 2019


Daresbury: Leon Petit, Jerome Jackson, Martin Lüders

King’s College London: Mark van Schilfgaarde, Dimitar Pashov

The third Questaal school concentrated on qsGW and DMFT using the code’s new interface to the TRIQS library.  A series of tutorials enabled the 31 participants (mostly post-doctoral researchers and lecturers) to setup and run calculations starting from density functional theory and working up to GW, qsGW, LDA + Bethe Salpeter (BSE), or the inclusion of ladder diagrams in W: qsGW^BSE, and DMFT.  The participants were encouraged to experiment with a diverse range of materials, including itinerant magnets, f-electron systems, simple semiconductors and strongly correlated insulators.

In addition to the new TRIQS DMFT capability, the school also showcased recent developments in extending the GW self-energy by including phonon contributions and the first results of the new “Jigsaw Puzzle Orbital” basis, which is a full-potential analogue of the LMTO screening transformation which is short ranged and compact while still very precise. Continue reading 3rd Daresbury QUESTAAL School

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