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…

           

Report on the Virtual Psi-k GreenALM Hands-on Tutorial 2021

GreenALM LogoGreenALM_2021_Logos_InstitutionsThe virtual Psi-k GreenALM Hands-on Tutorial 2021 took place from Oct. 11-14, 2021 in virtual form (https://greenalmtutorial.mcl.at/). It was organized by the Materials Center Leoben Forschung GmbH (www.mcl.at) together with the team from the Vienna Scientific Cluster and Co-organizers from KTH Stockholm and Montanuniversität Leoben and was funded by Psi-k and EuroCC Austria.

The tutorial provided a series of talks by outstanding scientists in the area of DFT, multiple scattering techniques and material science together with introductory talks by the GreenALM team and hands‑on tutorials. The addressed topics started from basics of DFT via calculation of chemically and magnetically disordered alloys to advanced topics like prediction of solid-solution strengthening based on GreenALM. The virtual hands-on sessions were done in small groups of 4-7 people via Zoom breakout rooms, each having an individual tutor giving direct support to the participants. For the calculations, a number of nodes at the HPC cluster VSC-4 was reserved, which allowed all participants to use adequate computing resources during the hands-on tutorial. For each tutorial, a jupyter notebook had been prepared, which contained introductory information, methodological background and relevant references together with executable python code for running GreenALM on VSC-4 and for post-processing the results. This allowed at the one hand to execute directly the prepared exercises and on the other hand to modify the involved GreenALM calculations as well as to plot and analyze the results. This interactive computing environment provided an intuitive approach to complex electronic calculations, which not only reduced the entry barrier for non-expert, but also made it attractive for expert users. In order to mitigate the social shortcomings of an online meeting and the lack of common coffee breaks, the GreenALM team prepared goodie bags and sent them to all participants of the hands-on meeting.

Group-photo GreenALM2021

The number of the participants in the hands-on session was limited to 40, due to the limitations in HPC resources and in order to ensure best possible support for the participants by the tutors in these small groups. Since the 40 places were filled within 24 hours after the announcement on the Psi-k mailing list, we provided the possibility for more people to attend at lectures only. This way a total of 80 people registered at the workshop, coming from all continents and 18 different countries. The participants gave an extremely positive feedback, both on the lectures and the hands-on exercises, rating the tutorial with 8.76 out of 10 (93% feedback rate).

The full program and further resources can be found here: https://greenalmtutorial.mcl.at/

Recent developments in quantum Monte Carlo

 

QMC-RD workshop logo

Location: Rome, Italy
Dates: Oct 21-22, 2021
Organisers: Fabio Affinito, Giovanni Bachelet, Lilia Boeri, David Ceperley, Irene Iacuitto, Gaetano Senatore
Web: https://www.cecam.org/workshop-details/1050

With advances in algorithms and growing computing power, quantum Monte Carlo (QMC) methods have become a powerful tool for the description of a variety of quantum fluids and a viable alternative for high-accuracy calculations of the electronic structure of many atoms, molecules and solids. They are, however, at a less mature stage than today’s ready-for-use quantum-chemistry or density-functional packages: while the production of results on a variety of quantum many-body systems has been going on for at least three decades, a significant effort is still devoted to research and development of methods and algorithms, including real-time dynamics, super-accurate optimization strategies for trial wavefunctions and molecular structures, inputs for the density functional theory of van der Waals forces, and eventually neural networks which at least for small molecular systems seem to improve the accuracy of variational quantum Monte Carlo to the point where it outperforms other ab-initio quantum chemistry methods.

QMC-RD workshop group picture, Oct. 21, 2021, Rome, Italy
QMC-RD workshop group picture in front of the Enrico Fermi Research Center of via Panisperna, Rome, Italy, where the workshop was held on October 21-22, 2021.

Continue reading Recent developments in quantum Monte Carlo

Psi-k Community Meeting 2021

Dear Psi-k,

Last year the pandemic prompted us to organise the first Psi-k community meeting online, which aimed to reach a wide audience and discuss our activities and modes of engagement – from submitting proposals, to becoming involved in the community, to supporting its activities – all to help our field thrive.

The positive feedback and experience last year has encouraged us to organise another meeting as an open webinar on Zoom on Friday 26 November 2021 at 2pm CET – this is Central European Time (you can translate it here: https://time.is/CET); hopefully convenient for many, and with apologies to those for whom it is not.

The webinar link, that you are also welcome to share, is: https://ukri.zoom.us/j/95496792916?pwd=c2tZNFQrZnpvYTVYQUFHUHZuN0pYdz09.

The Psi-k Trustees will be present, and a short presentation will provide an update on developments over the last year and preview of future plans, notably the Psi-k Conference, which we expect to be held in person in Lausanne, 22-25 August 2022. This will be followed by Q&A and discussion that I hope will be as lively and constructive as last year.

I very much look forward to sharing our news and discussing our plans with you.

Peter Haynes (Psi-k Chair)

Psi-k is seeking new Trustees

Psi-k is a registered UK charity governed by a board of trustees. Three trustees will be stepping down at the end of November: Angel Rubio, Mike Payne and Matthias Scheffler. Between them they have served as trustees for over 34 years and we are very grateful for their hard work in support of our community.

The board is seeking to appoint two new trustees, who will serve for five years in the first instance and bring the total number to 12. In view of the legal and other responsibilities involved in being a trustee, it is expected that these will be well-established members of our community with a track record of involvement in Psi-k e.g. having organised workshops or schools. Moreover, the board also wishes to ensure that it represents the diversity of our community, including gender, geography and the research areas of Psi-k as reflected in the working groups. The remaining trustees are listed below.

The board will be seeking suggestions for new trustees from its Scientific Advisory Committee (SAC) when it meets on Friday 26 November. All members and working groups of Psi-k are invited to consider potential trustees and to make suggestions to members of the SAC or trustees. The membership of the SAC is listed on our web site: https://psi-k.net/scientific-advisory-committee/

Anyone wishing to know more about what is involved in being a trustee is invited to contact me as the current chair of trustees.

Peter Haynes, Psi-k Chair

Current trustees:
Igor Abrikosov (Linköping University, Sweden)
Silke Biermann (École Polytechnique, France)
Stefan Blügel (Forschungszentrum Jülich, Germany)
Claudia Draxl (Humboldt University of Berlin, Germany)
Peter Haynes (Imperial College London, UK)
Nicola Marzari (EPFL, Switzerland)
Elisa Molinari (University of Modena, Italy)
Arash Mostofi (Imperial College London, UK)
Risto Nieminen (Aalto University, Finland)
Lucia Reining (École Polytechnique, France)

Frontiers of Electronic-Structure Theory @ DPG Meeting 2023

The DPG Spring Meeting of the Condensed Matter Division is the largest European physics conference (the second largest physics conference worldwide), covering all aspects of condensed matter and chemical physics, and materials science. For many years, Psi-k has supported a Symposium on Frontiers of Electronic-Structure Theory with a special focus topic that changes from year to year. When in person, there has also been an informal Psi-k Get-Together evening event.

In 2022 the symposium will be “Frontiers of Electronic-Structure Theory: Focus on Artificial Intelligence applied to Real Materials”, organised by Georg Kresse, Mariana Rossi and Michele Ceriotti.

We are now seeking suggestions from the community for the focus session at the 2023 DPG Spring Meeting that will be held in Dresden from 20th to 24th March. These will be discussed by the Psi-k Scientific Advisory Committee [https://psi-k.net/scientific-advisory-committee/] at its meeting on 26th November this year.

Suggestions should include a proposed title, a brief outline of the scope of the topic and its timeliness and potential organisers and invited speakers. Please send these to [email protected] by 19th November 2021. A list of recent topics covered follows.

Claudia Draxl
Symposium coordinator

Peter Haynes
Chair of Psi-k

 

2021: Electron-Phonon Interactions (postponed from 2020)
2019: The Interface Challenge
2018: Correlated Electron Materials
2017: New Concepts and Developments in Density Functional Theory and Beyond
2016: Topology and Transport
2015: Many-body Effects on the Nano-Scale
2014: Non-equilibrium Phenomena at the Nano-scale
2013: Discovery of Novel Functional Materials
2012: Strong Correlations from First Principles

Volker Heine Young Investigator Award

CONGRATULATIONS!

Congratulations to Bingqing Cheng, winner of the 5th Volker Heine Young Investigator Award. Her outstanding talk made her pioneering work  in the field of machine learning interatomic potentials and applications to phase diagrams accessible to a broad audience, and it reflected the breadth and impact of her contributions.

Message from Volker Heine (Psi-k’s first chairman):

Congratulations to all of the finalists and congratulations to all the other applicants with their research! Let us celebrate all who take part in Psi-k to keep it going, and who help fund the Award, and contribute to all the Psi-k activities without any official funding beyond STFC’s administration.

Volker Heine Young Investigator Award Ceremony

Dear Colleagues,

It is a pleasure to invite you to the

Volker Heine Young Investigator Award Ceremony

September 9, 14:00-17:00 CEST

ZOOM LINK TO JOIN

The ceremony will feature presentations by the five selected finalists, with the following schedule:

  1. 14:00 — Welcome and introduction
  2. 14:15 — Bingqing Cheng, University of Cambridge, UK
    Predicting material properties with the help of machine learning
  3. 14:45 — Johannes Flick, Flatiron Institute, NY, USA
    Strong light-matter coupling in molecular and extended systems from first principles
  4. 15:15 — (break)
  5. 15:30 — Federico Grasselli, EPFL, CH
    Invariance principles and topology in the ab initio charge transport of ionic fluids
  6. 16:00 — Lionel Lacombe, Rutgers University, USA
    The exact factorization approach: From strongly correlated electrons to polaritonic chemistry
  7. 16:30 — Tianyu Zhu, California Institute of Technology, USA
    Full Cell Quantum Embedding for Correlated Materials
  8. 17:00 — End

Continue reading Volker Heine Young Investigator Award Ceremony

Psi-k Scientific Highlights

Dear Psi-k Community

As you are aware, for many years now, Psi-k has regularly produced a series of scientific highlights… Newsletter list | Psi-k.

We are constantly looking for new suggestions for highlight articles and would like to issue an open call to request suggestions for future articles. Please also note that we have a special arrangement in place for articles that have previously been submitted to Psi-k to be considered for fast track publication with IOP (Electronic Structure) or npj (computational materials).

If you have a suggestion for a future article please contact Leon Petit with details and a brief abstract of your proposed article.

François Ducastelle

We are deeply sad to report the recent passing of François Ducastelle who died on 2 July 2021.

François Ducastelle spent his entire career at ONERA. He was an internationally renowned physicist whose work on statistical physics and order-disorder transitions in alloys and more recently on the growth and spectroscopic properties of nano-objects (nanotubes, 2D materials) is widely recognized. Continue reading François Ducastelle

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