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 to request an invoice or make a donation directly through our PayPal account…



21th Total Energy Workshop, ICTP, Trieste (Italy), 11-13 January 2023

The “Total Energy” Workshop is held traditionally in Trieste every two years, since 1987. It is devoted to recent advances in computational condensed matter physics and materials science, based on realistic calculations of the electronic structure of complex systems. It has become one of the most popular regular events of the international ab-initio electronic-structure community. The 2023 edition confirmed this tradition, with a large number of participants, lively discussions and, furthermore, with a large number of contributed posters. Overview, speakers list, program with the relevant material (Conference Book, abstracts, list of attendees,…) are available on the web page:


The Workshop involved 149 attendees, including Directors, Scientific Committee members, speakers, and selected participants. Women represented roughly one third of the participants; roughly one third of participants were citizens of developing countries. Moreover, most of the talks were livestreamed on Youtube; up to 70 people followed live, while the video of the first day has currently over 3 thousands views.

Following the tradition of the previous meetings of the series, the Workshop has been structured in thematic sessions with oral presentations by invitation only. The aim was to gather speakers presenting current topics of research of broad interest as well as future research directions for the electronic structure community. This format has been greatly appreciated and contributed to create a lively atmosphere. At the same time, some of the invited talks were chosen from young researchers with self-nomination to encourage the next generation of scientists. This format was found to be highly successful.

Contributions from participants have also been selected as posters. The large number of selected posters (111) has been a testament of the enthusiastic and active participation of the attendees. Consequently, two large poster sessions have been organized.

Walter Kohn Prize

The Workshop included the Walter Kohn Prize Ceremony, in honor of Walter Kohn, who was awarded the Nobel Prize in Chemistry for his development of the density functional theory. The prize is co-funded by ICTP and the Quantum ESPRESSO Foundation, was presented to Professor Debashree Ghosh, a young researcher from the Indian Association for the Cultivation of Science in Kolkata, India. The prize recognizes her pathbreaking work in developing novel quantum chemical tools for materials design and the study of biological function.  During the ceremony, Debashree Ghosh gave a talk entitled “Machine learning the configuration space using matrix product states”. The prize was introduced by speeches by Sandro Scandolo, Stefano Baroni, Nobel Laureate Roald Hoffmann, and Shobhana Narasimhan. In particular, Roald Hoffmann shared his memories of Walter Kohn and highlighting the extraordinary personality not only of a brilliant scientist, but also of a spiritual and moral guide.

Other invited-talk sessions

The rest of the Workshop was organized in eight sessions consisting of invited talks (23 in total), concerning:

  • Time-resolved phenomena and excited-state dynamics
  • Hubbard U
  • Machine learning approaches
  • Methods for phonons and thermal transport
  • Spins and Magnetism
  • Quantum Computing
  • Dirac Materials
  • Montecarlo methods
  • Methods for electronic excitations

In the session on excited-state dynamics, Steven Louie discussed electron correlations in multi-particle excitations, Johannes Lischner focused on hot carrier generation in metallic nanoparticles, Marina Filip presented on optical excitations in hybrid perovskites, Laura  Ratcliff on simulating disorder by large scale DFT. Recent developments on the Hubbard U were presented by Young-Woo Son and Iurii Timrov. The capabilities of machine-learned interatomic potentials were demonstrated by Nong Arthrith and Zhi Li. Regarding phonons and thermal transport, Lorenzo Monacelli addressed anharmonicities, Michele Simoncelli the calculation of thermal transport, Cyrus Dreyer non-adiabatic effects in metals and magnets, Francesco Macheda effective charges and electron-phonon interaction. Spin behaviour in 2D materials was touched by Antimo Marrazzo, while surface magnetization in antiferromagnets was studied by Sophie Weber, and magnetic anisotropy at organic-inorganic interfaces by Anita Halder. Thomas Ayral presented the latest developments in the field of quantum computing. Elizabeth Peterson elucidated the origin of the chiral anomaly in Dirac materials. The power of Montecarlo methods was demonstrated in talks by Michele Casula and Estelle Inack. Finally, Subhasish Mandal showed the development of a database of spectral functions, Fabien Bruneval recent insight into GW, Andrea Ferretti discussed progress on a functional theory for the spectral density, and Stefano Pittalis on ensemble density functionals.

Poster sessions

The 111 selected posters found their proper location at the entrance hall near the Budinich lecture hall, on Wednesday and Thursday evenings. Also the younger participants had the opportunity of presenting their ongoing work. A reception has been offered during the two poster sessions, contributing to create a friendly and lively atmosphere also during deep scientific discussions.

Additional information

Workshop organizers

Silke Biermann, Ecole Polytechnique Palaiseau, Paris, France

Francesco Mauri, University La Sapienza of Rome, Italy

Tanusri Saha-Dasgupta, S.N. Bose National Centre for Basic Sciences, India

Nicola Seriani, ICTP, Italy

Scientific Committee

O. Akin-Ojo, EAIFR, Rwanda

E. Artacho, University of Cambridge, UK

S. Biermann, Ecole Polytechnique Palaiseau, Paris, France

R. Car, Princeton University, USA

R. Gebauer, ICTP, Trieste, Italy

X.-G. Gong, Fudan University, China

G.-M. Rignanese, Université Catholique de Louvain, Belgium

E. Koch, Forschungszentrum Juelich, Germany

J. Ihm, Seoul National University, Seoul, Korea

R.M. Martin, Stanford University, USA

F. Mauri, University “La Sapienza”, Rome, Italy

A. Mostofi, Imperial College London, UK

S. Narasimhan, JNCASR, Bangalore, India

J.B. Neaton, Lawrence Berkeley National Labs, USA

A. Rappe, University of Pennsylvania, USA

Invited speakers

Andrea Ferretti, CNR, Italy,

Anita Halder, Trinity College Dublin, Ireland

Antimo Marrazzo, University of Trieste, Italy

Cyrus Dreyer, Stony Brook University and Flatiron Institute, USA

Debashree Ghosh, IACS, India

Elizabeth Peterson, Los Alamos National Laboratory, USA 

Estelle Inack, Perimeter Institute, Canada

Fabien Bruneval, CEA, France

Francesco Macheda, University La Sapienza of Rome, Italy

Iurii Timrov, EPFL, Switzerland

Johannes Lischner, Imperial College London, UK

Laura Ratcliff, University of Bristol, UK

Lorenzo Monacelli, EPFL, Switzerland

Marina Filip, University of Oxford, UK

Michele Casula, Sorbonne University, France

Michele Simoncelli, University of Cambridge, UK

Nong Arthrith, Utrecht University, the Netherlands

Sophie Weber, ETH, Switzerland

Stefano Pittalis, CNR, Italy

Steven Louie, University of California Berkeley, USA,

Subhasish Mandal, West Virginia University, USA

Thomas Ayral, Atos Quantum Lab, France

Young-Woo Son, Korea Institute for Advanced Study, Republic of Korea

Zhi Li, ICTP, Italy


The program is available online at:

List of participants

The list of the 149 participants is available at

Workshop structure and support

Following the tradition of ICTP, there was no registration fee. All participants could appreciate the organization provided by ICTP, that, beside the location, administrative and technical staff, provided support to travel and subsistence expenses of many participants coming from developing Countries.

This edition has been made possible thanks to the generous co-sponsorship of Psi-k, the CECAM-IT-SISSA-SNS node, and the Quantum Espresso Foundation.




Computational modelling of batteries: First-principles quantum chemistry meets continuum approaches

Computational modelling of batteries:
First-principles quantum chemistry meets continuum approaches
Castle Reisensburg near Ulm/Germany
October 23 – 26, 2022

Description of the Event

Due to the importance of electrochemical energy storage for our future sustainable supply of energy, worldwide there are constantly increasing research and development activities with respect to secondary, i.e. rechargeable batteries. Still, due to the complexity of batteries, our fundamental understanding of structures and processes in batteries is to large extent still rather limited. In many areas of science, theoretical and computational modelling plays an increasingly important role, also in the field of battery research. Hence, a close collaboration between experimental and theoretical researchers can be very beneficial. However, from a theoretical and computational point of view, the modelling of batteries is rather challenging due to the complexity of the structures and processes present in the anode, electrolyte, and cathode of batteries and at their interfaces.

In addition, the relevant processes in batteries occur at a wide range of length and time scales, from the nanometer and picosecond scale with respect to the elementary atomic processes upon charge and discharge up to the centimeter and year scale with respect to the operation of batteries and aging and degradation processes. The modelling of structures and processes at these vastly different scales requires rather different theoretical and numerical methods, from quantum chemistry methods on the atomic scale to continuum models on the macroscopic scale. Still, the processes at the different scales are strongly interrelated. For example, any long-term degradation process is initiated and thus based on chemical processes on the atomic scale.

Unfortunately, the scientific communities performing battery modelling at the atomistic and the macroscopic length scale are rather disjunct. Hence it was the goal of the workshop on “Computational modelling of batteries: First-principles quantum chemistry meets continuum approaches” at Castle Reisensburg near Ulm from October 23 to 26, 2022, to bring together world-leading experts of both communities. The first aim was to foster the exchange between the two communities to create an awareness of the theoretical and numerical challenges of the other field. Secondly and almost more importantly, the workshop was intended to inspire collaborations between researchers of both communities in order to allow a holistic theoretical and numerical description of structures and processes from the atomistic to the macroscopic scale.

This workshop was organized by Axel Groß of Ulm University and Arnulf Latz of the Helmholtz Institute Ulm for Electrochemical Energy Storage. Both are also PIs at the Cluster of Excellence POLiS – Post-Li Storage. This workshop was generously supported by the German Science Foundation (DFG), the Cluster of Excellence POLiS, and by the Psi-k Network for electronic structure calculations of complex processes in materials. Continue reading Computational modelling of batteries: First-principles quantum chemistry meets continuum approaches

Targeting chemical accuracy with quantum Monte Carlo on LUMI

Are you a Ph.D. student or researcher wanting to learn more about Quantum Monte Carlo methods?

The TREX Centre of Excellence together with the EuroCC National Competence Center Sweden is organising a dedicated online workshop on 26, 27, 30, 31 January 2023 providing a comprehensive introduction to QMC methods and their practical application in molecular systems with the combined use of Quantum Package and the quantum Monte Carlo CHAMP code developed in the context of European Commission funded TREX project.

Each day of the workshop will be running from 09:00 to 13:00 CET and will be structured in two part:

  • A set of lectures where participants will get the chance to learn about the foundations of QMC and its application to molecular systems as well as how QMC methods can help to solve current challenging problems in chemistry.
  • A set of hands-on tutorials with practical QMC simulations using the Quantum Package and CHAMP codes. The tutorials will be running on LUMI, the first pre-exascale supercomputer of the EuroHPC Joint Undertaking which has now become the fastest and most energy-efficient supercomputer in Europe.

The workshop is intended for Ph.D. students and young researchers established in the European Union or a country associated with Horizon 2020. You can read more about the countries associated with Horizon2020 here.  No previous experience on QMC methods is required.

The complete programme with speakers, agenda and registration can be found here:

Registration is open until 20 January 2023, 12:00 CET when selected participants will be announced.


31st Topical Meeting of the International Society of Electrochemistry

31st Topical Meeting of the International Society of Electrochemistry

15-19 May 2022, Aachen, Germany

Theory and Computation in Electrochemistry: Seeking Synergies in Methods, Materials and Systems

Description of Event

Theory and computation in electrochemistry have reached a level, on which they coexist with experiment on an equal footing in many areas. The intention was for the 31st Topical Meeting of the International Society of Electrochemistry to provide a forum for a vibrant cross-disciplinary exchange along established and emerging directions in physical theory, computational electrochemistry, and continuum modeling. The meeting program covered topics from fundamental challenges in electrochemistry to practical challenges in the production or removal of chemicals, energy conversion and storage, sensing, and electronic and photonic (meta-)materials. Contributions embraced spatial scales from atomic to electrode level, and temporal scales from surface reactions to aging and degradation. Following a 2012 topical meeting with a focus on theory and computation in electrochemistry, a meeting with the same focus in 2022 was overdue. Continue reading 31st Topical Meeting of the International Society of Electrochemistry


State of the Art and Workshop Objectives

Data-driven methods have emerged as a novel paradigm to advance materials discovery over the past decade. Machine learning potentials (MLPs) enable the sampling of  trajectories with the same accuracy of high-level electronic structure methods but at a fraction of their cost. MLPs have been established as a means to rationalize puzzles previously unapproachable by atomistic simulations. Elsewhere, the chemical and physical properties of large chemical spaces are now screened in a high-throughput fashion by leveraging artificial intelligence methods, materials simulations, and automation protocols. The screening is not only viable for the case of known structures, but generative models can now autonomously generate previously-unseen, and tailored, molecules and crystals structures with a target property. Machine learning (ML) methods therefore serve as formidable surrogates to accelerate expensive computational screening, but also to guide experimental screening and extract knowledge from data gathered via high-throughput or from literature. Furthermore, the advances in the theoretical understanding of how machine learning algorithms work is demystifying and surpassing the vision of data-driven approaches as magic black-boxes.

This event built upon the state-of-the-art in the field of machine learning for materials in two ways. Firstly, it helped instruct the next generation of young researchers on the latest advancements in methods and applications of AI for material discovery through didactic lectures and hands-on tutorials. Secondly, the workshop promoted a discussion on the implications of the latest advancements in data-driven methods on the different sub-areas of Materials discovery, bringing together experts of different fields in the world of machine learning for materials and promoting cross-contamination of ideas and techniques. Continue reading YOUNG RESEARCHER’S WORKSHOP ON MACHINE LEARNING FOR MATERIALS 2022 09-13 May 2022, Trieste (IT) – Report

Final Report Scientific Meeting

Molecular Simulation 2022: past, present and future

Event website:

The meeting took place on 25th to 29th June 2022 in Erice (Italy), at the Villa San Giovanni complex, previously a clerical summer residence but now used for conferences and cultural manifestations.

This event brought together old and new friends to discuss state of the art methods and current challenges in molecular simulations, reflect on many years of development and applications, and reflect on the future of the field. The meeting enabled scientists from different generations to meet in an atmosphere that combined excellence and open discussions and paved the way for new scientific perspectives and collaborations. There were 29 speakers coming from all over the world, and over 125 participants in total (full capacity of Erice site that had some restrictions in place due to the Covid pandemic). The program was composed of 9 sessions each with 3 to 4 speakers, and there were several poster sessions. The meeting was also an occasion to celebrate Prof Mike Klein’s 80th birthday, the numerous important and remarkable contributions Mike has made to chemistry, biophysics, materials science, and, in particular, the field of computer simulation. Speakers highlighted in their talks recent advances in modelling and simulation in biophysics, biochemistry, material science, chemistry and physics.

Eight PhD students were awarded prizes among the 64 posters presented in the meeting. The prizes were contributed by the MDPI publisher, CECAM and the RSC.

We thank Psi-k for their generous support in making this a successful meeting.

Full program & Invited Speakers

Program and Timetable

Psi-K/CECAM Flagship workshop “Light-matter interaction and ultrafast nonequilibrium dynamics in plasmonic materials”

CECAM/Psi-K Flagship Workshop “Light-matter interaction and ultrafast nonequilibrium dynamics in plasmonic materials”

July 18, 2022 – July 21, 2022, University of Warwick, UK

group foto of CECAM Plasmonics workshop at U Warwick

Description of Event

The Psi-K & CECAM sponsored meeting “Light-matter interaction and ultrafast nonequilibrium dynamics in plasmonic materials” was held from 18th to 21st of July 2022 at the University of Warwick. It featured 28 talks, 4 discussion sessions, and 10 posters. It was attended by 42 in-person attendees from 12 different countries and broadcast as a webinar with between 3 and 17 virtual attendees at any time.

A full theoretical description of light-matter interaction and plasmon-induced ultrafast non-equilibrium dynamics is a formidable challenge that demands an intrinsically multidisciplinary and multiscale approach. A variety of different approaches based on time-dependent Density Functional Theory, many-body perturbation theory, molecular dynamics, Mie theory, continuum electrodynamics, and combinations thereof have emerged in recent years to address many of the open questions in plasmonics. Further improvements in theoretical descriptions are crucial to optimize SPP generation and amplification in materials, to tailor losses and plasmonic lifetimes, as well as to integrate plasmonic effects into semiconductor technology to create new quantum materials.  Due to the diverse aspects of this problem, a coherent research community around theoretical plasmonics is only slowly emerging.

The aim of this workshop was to assess the state of computational methods in this field, to identify major challenges, as well as to provide engagement between disparate communities to create space for cross-community collaboration. Continue reading Psi-K/CECAM Flagship workshop “Light-matter interaction and ultrafast nonequilibrium dynamics in plasmonic materials”

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