Psi-k Working Groups

Dear all

Our working groups are the heart of the Psi-k community, and the Board of Trustees wishes to express its thanks to the leaders and members of the current groups for serving us in these roles.

Following on from the presentation and discussion at the Annual Community Meeting in December, the Board of Trustees has now approved the titles and scopes of the new working groups. These can be found on the Psi-k web site.

We now need to select members and a leader for each working group in time for them to participate in the review of outline workshop proposals in July. Their roles and responsibilities are also detailed on the web page above. Other key tasks for these new groups will be to assist in the planning of the scientific programme for the next Psi-k Conference in 2025 and the shortlisting of nominations for Psi-k awards.

Psi-k is committed to promoting equality, diversity and inclusion at all levels, paying particular attention to:

  • gender balance;
  • spread across career stages;
  • geographical representation.

In particular, it has been agreed that each working group will include one member who is an early career researcher* and one member from outside Europe.

The current working groups were established in 2018 with the expectation that they would be refreshed at the following Conference. The expectation now is that leaders who have served for five years will normally stand down from this role, but that they may be nominated to stay on as members to provide continuity. Current members who have been particularly active may also be nominated to continue. It is anticipated that around half of the membership of the new working groups will be taking on this role for the first time.

Individuals may self-nominate, but the Board of Trustees is particularly keen to seek nominations of individuals who may be reluctant to put themselves forward, especially those working in eastern Europe or from under-represented groups within our community. We urge senior members of the Psi-k community to consider carefully whom they might nominate.

Nominations should be submitted via this Google form. There is no formal deadline, with nominations being considered as they are received, but the trustees will begin inviting new members from the middle of April. You are welcome to submit more than one nomination.

Best wishes,

Peter Haynes
Psi-k Chair of Trustees

*An early career researcher is someone holding a PhD but who does not yet hold a permanent position within a university, research institute or company.

TREX workshop on electronic structure methods for strong correlation: theory, computational algorithms, and codes

TREX project is inviting  advanced PhD students and post-docs to join the “TREX workshop on electronic structure methods for strong correlation: theory, computational algorithms, and codes” which will be held on 18-20 April 2023 at the nstitute of Physics, Lodz University of Technology, Poland.

The primary purpose of the workshop is to provide insight into both theory and computer implementation of electronic structure methods dedicated to strongly correlated materials.

The workshop provides a unique opportunity to learn theories behind  electronic structure methods for strongly correlated materials and to get insight into their computer implementation in open-source TREX flagship codes:

Each workshop session will consist of lectures and tutorials. Lectures will present theoretical backgrounds of the covered methods and numerical algorithms used in their computer implementation. Tutorial sessions, led by code developers, will provide participants with hands-on experience on using codes, paying special attention to high performance computing.

A separate session will cover application of machine learning to predicting molecular properties.

Participants

The workshop is open to all participants. Lectures will have a didactic character and we strongly encourage advanced PhD students and post-docs to participate.

Requirements

Basis knowledge of ab initio electronic structure methods is required.

Fee

There is no registration fee. Free lodging in the university guest house will be provided to a limited number of participants, based on the first-come, first-serve basis (early registration is encouraged). Lunches are provided to all participants.

REGISTRATION  | PROGRAMME | EVENT COMMITTE | VENUE

 

SCIENTIFIC REPORT ON THE “21ST INTERNATIONAL WORKSHOP ON COMPUTATIONAL PHYSICS AND MATERIALS SCIENCE: TOTAL ENERGY AND FORCE METHODS”

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:

https://indico.ictp.it/event/10056/ Continue reading

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:

https://enccs.se/events/2023-01-chemical-accuracy-with-quantum-monte-carlo/

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

REGISTER HERE

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

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