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.

15th ETSF Young Researchers’ Meeting

In 2018, the ​ ETSF Young Researchers’ Meeting​ took place in Hamburg, Germany. The hottest summer in the history of Hamburg, the well prepared Center for Free Electron Laser Science (CFEL) and more than sixty motivated researcher built the perfect frame
for a stimulating week full of science.

The Young Researchers’ Meeting (YRM) of the European Theoretical Spectroscopy Facility (ETSF) is an annual conference organized and attended exclusively by researchers without permanent position that work on state-of-the-art theoretical and computational methods for the study of electronic and optical properties of materials.

YRM is the place to present your work in progress, come up with new ideas and learn about others’ work in a ​ friendly and open​ ​ atmosphere​. Master students, PhD students as well as young post-docs from all over Europe came together and discussed latest
advances in their fields. This year, talks at the YRM were 20 minutes, including 5 minutes of discussion. This gave everyone enough time to communicate his or her findings and receive feedback from other participants.

Read the full workshop report

2020-21 CECAM-Psi-k Research Conference

2020-21 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 molecular and 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 across the areas indicated above 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 (anywhere in the EU, UK, and associated countries – Iceland, Norway, Albania, Bosnia and Herzegovina, North Macedonia, Montenegro, Serbia, Turkey, Israel, Moldova, Switzerland, Faroe Islands, Ukraine, Tunisia, Georgia, Armenia), and a tentative budget. Organizers can be based at institutions worldwide. CECAM and Psi-k are committed to support the event with up to 30,000 euro. Conference fees may be charged only to cover costs.

The call will be open until June 15th 2019 and the final outcome will be communicated at the end of July 2019. Proposals that are not selected will be considered also for regular CECAM and Psi-k activities, if the organizers activate this option in the submission. The conference must take place between Apr 2020 and Mar 2021, avoiding for this year overlaps with Psi-k 2020, that will be held in September 2020.

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

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

5th TYC Energy Workshop: From Atoms to Applications

The Thomas Young Centre (TYC) held their 5th Energy workshop, entitled “From Atoms to Applications” from the 25th to the 27th of July 2018 at the Department of Chemistry in University College London. The meeting was focussed on the evolution of computational materials design, specifically for Energy Materials. The aim of the workshop was to showcase the latest advances in computational materials design and to promote discussion and debate on bridging theory and experiment. We had a range of excellent speakers on the side of theory and of experiment, and it was clear from the discussions after talks and at the coffee breaks and lunches that the combination of theory and experiment is alive and thriving. The programme featured invited talks from established leaders in the field and from emerging early career researchers in the area. We scheduled 15 minutes for questions after every presentation, and this prompted lively discussion and debate. We had 99 attendees ranging from established academics, to PDRAs, PhD students and even Undergraduate students, with representation by Senior Editors from Nature and Nature Materials. The workshop featured diverse energy applications such as oxide and proton conducting fuel cells, photocatalysis, photovoltaics, LEDs, catalysis, solid state batteries, organic electronics and amorphous oxides semiconductors.

Read the full report here.

Interface Properties in Organic & Hybrid Electronics (IPOE-2019)


2d International Conference on

Interface Properties in Organic and Hybrid Electronic:

Perspectives & Key Challenges

Cergy-Pontoise, France, 8-11 July 2019

IPOE-2019 will be entirely devoted to the physical phenomena occurring at organic/organic, organic/inorganic and organic/metallic interfaces

IPOE-2019 is a single-session conference, comprising a plenary lecture by Prof. Rudolph A. Marcus, Nobel Prize in Chemistry, 12 keynote- and invited lectures, 36 oral contributions, and a poster session. The conferences will be followed by ample time devoted to questions (20 min / 10 min / 5 min for KN / Invited / Oral Contributions respectively), in addition to discussions during a poster session. 

The conference will cover a broad range of areas related to both experimental and theoretical aspects of these processes, comprising the following topics (but not limited to):

  • Charge separation mechanisms
  • Charge generation mechanisms
  • Energy transfer processes
  • Energy landscape at interfaces
  • Materials for interface engineering
  • Interfacial versus bulk properties
  • Hybrid organic/inorganic interfaces
  • Metal/organic interfaces
  • Organic/organic interfaces
  • Solar energy conversion
  • Organic sensors and bioelectronics
  • Molecular spintronics
  • Organic and Hybrid SCs, O&H LEDs, OFETs
  • Experimental probes
  • Molecular modeling and theoretical models






Report: CECAM / PSI-K Workshop Bremen on Correlated electron physics beyond the Hubbard model

CECAM Report


Organizers: Tim O. Wehling (Bremen), Thomas Frauenheim (Bremen), Silke Biermann (Palaiseau Cedex), Johannes Lischner (London), Nikolay Prokofiev (Amherst, Massachusetts), Malte Schüler (Bremen), Andrew Millis (New York)

Venue: University of Bremen, Bremen Center for Computational Materials Science (BCCMS), Germany, 8th until 12th of October 2018

Sponsors: University of Bremen (BCCMS), Psi-k, DFG, CECAM

Electrons in real materials are subject to Coulomb interaction among each other. This interaction is long-ranged, gives rise to correlation effects, and often poses fundamental problems in ab initio simulations of real materials. A nowadays commonly used ab initio approach for strongly correlated materials is the augmentation of density functional (DFT) based methods with many-body treatments of the Hubbard model, such as the combination of DFT and dynamical mean field theory [1]. This approach, however, neglects all correlation effects stemming from non-local Coulomb interaction, since the Hubbard model only includes the on-site part of the interaction. Combining more sophisticated diagrammatic ab initio methods (GW) with methods and models which contain the long-range contributions of the interaction (EDMFT) [2] alleviates these problems in part but comes with the introduction of further approximations. Assessing the quality of such approaches is currently hampered by the fact that even the extended Hubbard model, which is the minimal many-body model capturing explicitly non-local interactions, is at best partially understood. Continue reading Report: CECAM / PSI-K Workshop Bremen on Correlated electron physics beyond the Hubbard model


The fourth Berlin edition of the “HoW exciting! Workshop on excitations in solids” took place in the Campus Adlershof of the Humboldt-Universität zu Berlin between July 31st to August 9th, 2018. Excitations in solids, which were the core topic of the workshop, are among the most exciting phenomena in condensed-matter physics. In this context, the electronic-structure approach provided by density-functional theory (DFT) is only the first level in a hierarchical set of models which are needed to quantitatively describe and understand these phenomena in real materials. The main goal of the “HoW exciting! Workshop on excitations in solids” was to address these issues and to establish a robust relationship between the most recent advances in theoretical and computational methods and the different domains of applicability with respect to experiments. Specifically, in this workshop the state-of-the-art of theoretical and computational approaches to describe different kinds of excitations (optical, magnetic, vibrational, etc.) in solid-state materials were presented. Future perspectives of these methodologies and their applications in different research fields were discussed and new connections between theoretical and experimental groups, who are investigating excitations in materials from different perspectives were established. The main topics spanned the whole range of first-principles methods for excitation processes in solids, including electronic excitations, electron-phonon coupling, core-excitations, and non-equilibrium processes. Continue reading SCIENTIFIC REPORT ON “HOW EXCITING! WORKSHOP ON EXCITATIONS IN SOLIDS HUMBOLDT-UNIVERSITÄT ZU BERLIN”, BERLIN, GERMANY, JULY 31 – AUGUST 9, 2018

Physics by the Lake Workshop

The psi-k sponsored Physics by the Lake Workshop in Theoretical Condensed Matter ran in Cumberland Lodge, Windsor UK from July 30th through August 10th 2018

The course lecturers at the meeting were Sam Carr, Edward McCann, Richard Blythe, Chris Hooley, Martin Lueders, Andrew Fisher, Bartek Waclaw, Buddhapriya Chakrabarti, with technical demonstrators Raul Santos and Miriam Marques

Seminar speakers were  Graeme Ackland, Mike Payne, Julie Staunton, Raul Santos Alexandre Zagoskin and Mike Gunn

38 students attended

Lecture notes and attendance lists are available to psi-K members . Continue reading Physics by the Lake Workshop

Progresses in NonEquilibrium Green’s Functions VII

With the advent of nanoscale physics and ultrafast lasers it is now possible to directly probe real-time the correlated motion of electrons and nuclei in excited quantum states. In addition, the intensity and profile of the laser field can be tuned to control and manipulate the opto-electronic properties of a wide range of molecules and materials. All these progresses have opened new fields of research like, e.g., molecular transport, nanoelectronics, atto-physics/chemistry, nonequilibrium phase transitions, ultracold atomic gases, optimal control theory, etc.

Experiments are usually carried on large molecules, biological systems and nanostructures whose peculiar dynamical properties are inevitably linked to their atomistic structure. Thus, an ab-initio, time-dependent and quantum-mechanical approach is required for reliable calculations. The aim of this workshop was to gather together many of the most prominent theoretical and experimental scientists to advance our fundamental understanding of matter under extreme nonequilibrium conditions. Particular emphasis was given to many-body methods like Nonequilibrium Green’s Functions Theory (NEGF) and how to combine NEGF with ab initio methods like Density Functional Theory.

Read the full report.

Ab Initio Spin Modelling Workshop

CECAM-HQ-EPFL, Lausanne, Switzerland, 26-28 November 2018

Organizers: Jerome Jackson and Martin Lüders, STFC Daresbury Laboratory, UK

32 speakers and participants took part in the Psi-k, CCP-magnetism and CECAM financed Workshop on the subject of Ab Initio Spin Modelling, which was held at CECAM-HQ, Lausanne, between 26—28 November 2018. The format of the event was designed to foster discussion between groups working on diverse problems in the ab initio treatment of magnetism in solids. Talks of approximately one hour by the invited speakers were interspaced with much lively and enjoyable discussion. The long talks were intended to allow detailed, in depth presentations and this was indeed the outcome. The speakers represented work in quite different methods with electronic structure (e.g., from fully relativistic KKR to perturbation theory based on pseudopotentials/plane waves) – this seemed, if anything, to motivate and promote questions and active involvement by all the participants. Productive discussion also took place during the poster sessions where the quality of the poster presentations was extremely high.

Read the full report here.

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