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…

           

YOUNG RESEARCHER’S WORKSHOP ON MACHINE LEARNING FOR MATERIALS 2022 09-13 May 2022, Trieste (IT) – Report

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: https://bricabrac.fisica.unimo.it/ErcMlk80/

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”

10th ABINIT International Developer Workshop – Part 2

10th ABINIT International Developer Workshop – Part 2
May 16-19, 2022 Guidel-Plages, France

Event website
The complete list of participants can be found here.

General presentation

The ABINIT developer workshops form a series of events, crucial for the community of ABINIT developers, organized every two years. A unique occasion for most developers to acquire or maintain a global view of the project and stay up to date with the latest capabilities, planned developments, and overall strategy. The developer workshop is always an opportunity to invite external researchers, from other codes and communities, to exchange best practices and expertise…

This workshop was the second part of the 10th ABINIT developer workshop. It was held from 16th to 19th May 2022 in Guidel-Plages (Brittany, France).

Because of the COVID19 pandemic situation, in June 2021, the meeting occurred in a fully remote version, with only remote presentations and some group discussions. We missed several important parts of the workshop : small group discussions, thematic discussions, informal discussions, hackathons, etc. Many of the participants emphasized the need to meet again in person when the health situation permits it.

In May 2022 we organized the second part of the workshop, with a smaller number of participants, mostly based on the missing ingredients above, plus a few invited presentations. It was a complementary and entirely live/offline event, consisting of discussions, round tables and hackathons. The physical presence of developers was a requirement to have efficient round tables and informal discussions.

The workshop was mainly dedicated to implementations and decision making by the developers:

Every morning we had a session of hackathons. Divided into small groups, we worked on the ABINIT package : coding, improving the documentation, creating tutorials, interfacing the code with other software, etc. Each developer chose projects and hackathons according to his/her specific expertise in the project.

During two afternoons, we met collectively to discuss and consider the future of the code: future scientific themes, dissemination and the visibility, user experience improvement.

A third afternoon was dedicated to invited speakers’ presentations. The speakers were chosen because of their involvement in projects external/complementary to ABINIT. Continue reading 10th ABINIT International Developer Workshop – Part 2

CECAM / Psi-k workshop “Error control in first-principles modelling”

From 20th until 24th June 2022 we organised a workshop on the theme of “Error control in first-principles modelling” at the CECAM Headquarters in Lausanne (workshop website). For one week the workshop unified like-minded researchers from a range of communities, including quantum chemistry, materials sciences, scientific computing and mathematics to jointly discuss the determination of errors in atomistic modelling. The main goal was to obtain a cross-community overview of ongoing work and to establish new links between the disciplines.

Amongst others we discussed topics such as: the determination of errors in observables, which are the result of long molecular dynamics simulations, the reliability and efficiency of numerical procedures and how to go beyond benchmarking or convergence studies via a rigorous mathematical understanding of errors. We further explored interactions with the field of uncertainty quantification to link numerical and modeling errors in electronic structure calculations or to understand error propagation in interatomic potentials via statistical inference.

Continue reading CECAM / Psi-k workshop “Error control in first-principles modelling”

Report for the workshop “Astrochemistry meets Surface Science: Theoretical Frontiers”

Scientific Report for the workshop “Astrochemistry meets Surface Science: Theoretical Frontiers”

April 5th – 8th 2022

Aarhus Institute of Advanced Studies, Aarhus University, Denmark

Objectives:

The goal of the workshop was to bring closer together the research communities of theoretical Astrochemistry and theoretical (under Earth conditions) Surface Science. These two fields often address very similar questions, while using the exact same techniques and methodologies (e.g. electronic structure methods such as density functional theory, molecular dynamics or kinetic Monte Carlo simulations). And yet, despite these similarities, a noticeable communication gap exists between the two communities. Our multidisciplinary workshop aimed to bridge this gap and help establish new networking and collaboration ties between these fields.

The workshop covered a broad range of topics ranging from surface reaction networks and kinetic models to the characterization of interstellar ices and questions of energy dissipation and heat transport. In parallel to the underlying scientific questions, special focus was placed on theoretical and methodological aspects, as well as computational and numerical tools that are used in either one or both of the fields of astrochemistry and Earth-related surface science.

Continue reading Report for the workshop “Astrochemistry meets Surface Science: Theoretical Frontiers”

Scientific Report on the Wannier 2022 Workshop

ICTP, Trieste (Italy), 16-27 May 2022

The last two decades have witnessed a tremendous growth in the use of Wannier functions (WFs) for first-principles electronic structure calculations. Beyond providing fundamental insights on several aspects of the electronic structure, from chemical bonding to electrical polarisation, topological invariants, Berry curvature and more, WFs have found applications in a plethora of different domains. 

The software package WANNIER90 has become a reference for calculating maximally-localised Wannier functions (MLWFs) [1,2] and related properties [2,3,4]. As Wannier functions are independent from the basis sets used to represent the electronic structure in the underlying first-principles calculations, WANNIER90 can be interfaced to virtually any electronic-structure code. Indeed, most of the major electronic-structure packages have already an interface to WANNIER90, including Quantum ESPRESSO, ABINIT, VASP, Siesta, Wien2k, Fleur and Octopus. 

The availability of a robust MLWF code that is connected to several ab-initio engines has acted as a fertiliser for the birth of independent computational efforts aimed at calculating complex materials properties by leveraging WFs. Several independent packages exploiting MLWFs and WANNIER90 exist nowadays, targeting a number of properties, from electron-phonon coupling [5] (EPW) to topological invariants [6] (Z2Pack), surface spectral densities [7] (WannierTools), Berry-phase related properties [8] (Wannier Berri), tight-binding models (PythTB, TBModels), high-throughput calculations [9] (AiiDA-Wannier90), dynamical mean field theory (TRIQS), just to mention a few.

Wannier 2022 has been an event that put together the community behind these symbiotic packages that form a research and software ecosystem built upon the concept of MLWFs. The workshop has served the two-fold objective of teaching several techniques enabled by Wannier functions to young researchers and fostering an integration between all the packages composing the Wannier ecosystem, contrasting fragmentation and duplication of efforts.

This workshop has been generously funded by ICTP, Psi-k, MaX, NCCR MARVEL and CECAM. The computational infrastructure to run the hands-on tutorials has been provided by ICTP through their ICTP Cloud.   

The workshop was run by 6 directors:

  • Antimo Marrazzo, University of Trieste
  • Roxana Margine, Binghamton University
  • Sinisa Coh, University of California Riverside
  • Stepan Tsirkin, University of Zurich
  • Giovanni Pizzi, EPFL
  • Nicola Seriani, ICTP (local organiser)

The event comprised two parts, a summer school (first week) and a developers meeting (second week). 

Continue reading Scientific Report on the Wannier 2022 Workshop

TREX School on QMC with TurboRVB – 04-08 July, Trieste, Italy

We are inviting young students/researchers to the 2nd edition of TREX school on QMC with TurboRVB, organised Scuola Internazionale Superiore di Studi Avanzati (SISSA) and TREX project.

The School will be held from 04-08 July 2022 in Trieste, Italy at Scuola Internazionale Superiore di Studi Avanzati (SISSA) where you will get the chance to attend keynotes presentations, lectures, and hands-on tutorials and applications coming from our HPC experts within the TREX project.

Why should you join the School?

  • The TREX project is offering participants free lodging, coffee breaks, lunch breaks and a social dinner during the School. This will be the perfect occasion to meet your peers and colleagues in person, share experiences and learn more about QMC methods.
  • Participants are invited to submit their poster contributions and present results and ongoing activities at the TREX School. The best poster winners will get the opportunity to be financed as visiting students for one week: one winner will be visiting the SISSA in Trieste (IT) and another winner the CNRS in Paris (FR), with food and accommodation provided by the TREX project.  Please fill out the online form to submit a poster.  The deadline for poster submission is 26 June 2022 at 17:00 CEST.
  • Get the chance to explore beautiful Trieste, top-ranked in Italy for its quality of life, and to discover this town renowned for its scientific institutions. TREX project is not covering participant’s travel costs.

Important Dates

  • Registration is open until 24 June 2022, 17:00 CEST
  • Selected participants will be announced immediately right after the completion of each registration
  • Submission for the Call for Poster is until 26 June 2022, 17:00 CEST

PROGRAMME | REGISTRATION | CALL FOR POSTERS | VENUE

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