Category Archives: Events

Announcements, Events

TREX School on QMC with TurboRVB

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We are inviting young students and more senior researchers interested in learning ab initio quantum Monte Carlo, one of the most accurate and versatile approaches for materials and electronic structure calculations, to apply for the upcoming TREX School on QMC with TurboRVB, taking place from 3-7 July 2023 in Trieste, Italy. This QMC summer school is organized by TREX project and it will be held in the Scuola Internazionale Superiore di Studi Avanzati (SISSA).

It will be a great event to learn TurboRVB (QMC algorithms), TurboGenius (command-line tools to make QMC calculations user friendly), and TurboWorkflows (high-throughput computations) codes for QMC applications and tutorials. And, this time, to meet your peers and colleagues in person.
After many years of development, the TurboRVB code will be officially released as an open source package during this school.

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 and how to use them in practice.
  • Participants are invited to submit their poster contributions and present results and ongoing activities at the School.  The best poster winner will win a stay of one week at Sorbonne University, Paris, in the Quantum Theory of Materials group (IMPMC)
  • After many years of development, the TurboRVB code will be officially released as an open source package during this school. Do not miss this event!
  • 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. If you want to extend your stay in Trieste for one more week, the week after the school there will be a workshop organized at the ICTP about “QMC methods at work for describing novel states of matter”, a perfect follow-up of our school! Please, note that a separate registration is required for the ICTP workshop. Please, also note that the TREX project is not covering participant’s travel nor extra costs.

Important information

  • We have a limited number of seats so please consider submitting your application as soon as possible. Deadline for application is  28.05.2023 COB.
  • Attendees are supposed to have a background in condensed matter theory and/or quantum chemistry.
  • Attendees are kindly requested to bring their own laptop.
  • We invite the attendees to bring a poster with them about their own research (even if unrelated to QMC). A poster session will be organized during the school and the three best posters will be awarded. The best poster prize is a stay of one week at Sorbonne University, Paris, in the Quantum Theory of Materials group (IMPMC)

MORE INFO | PROGRAMME | REGISTRATION | VENUE

Announcements, Events

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

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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

 

Events

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

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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 →

Announcements, Events

Targeting chemical accuracy with quantum Monte Carlo on LUMI

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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

Events

31st Topical Meeting of the International Society of Electrochemistry

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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 →

Events, Reports

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

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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” →

Events, Reports

10th ABINIT International Developer Workshop – Part 2

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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 →

Announcements, Events

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

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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

Announcements, Events

Last chance to register for the QMC Hands-on summer Wokshop – 20-23.06.2022

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This is the final call to register to the QMC Hands-on Summer Workshop, organised by TREX project, Slovak Academy of Sciences (SAS), Institute of Physics SAS (IPSAS) and National Competence Centre for High-Performance Computing (NCHPC).

 

Important Dates:
  • Registration is open until 26 May 2022, 17:00 CEST
  • Selected participants will be announced on 30 May 2022.
  • Submission for the Call for Poster is open until 19 June 2022, 17:00 CEST

If you have not made up your mind yet about attending the QMC Hands-on Summer Workshop, take a look at the sessions’ descriptions and call for posters.

Selected students attending physically the event will take part in the TREX poster competition.
The winner will be offered the possibility to become a visiting student for one week at the  Institute of Physics SAS in Slovakia with accommodation covered by the TREX project.

Events, Reports

PRINCIPLES OF LIGHT-INDUCED CHARGE TRANSFER FOR OPTOGENETICS

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Principles of light-induced charge transfer for optogenetics 

14-16 June 2021, online 

The “Principles of light-induced charge transfer for optogenetics” workshop was held online from June 14 to June 16, 2021. 

The workshop was attended by 81 participants The total number of participants is 81 coming from 16 countries, as specified: Italy: 42; United States of America: 8; Germany: 7; India: 6; United Kingdom: 3; Poland: 3; Netherlands: 2; Austria: 2; Hungary: 1; Czech Republic: 1; Cameroon: 1; China: 1; Belgium: 1; France: 1; Israel: 1; Egypt: 1.

14 participants were invited speakers, 17 were contributing speakers, 3 were members of the CT4OPTO scientific committee, and 3 of the organizing committee. The event was organized by the Institute Nanoscience of the National Research Council of Italy, the University of L’Aquila and the University of Southern California. The event was sponsored by Psi-k, received the patronage of Cecam-IT-Simul, and was supported by Gruppo Alchimie for technical assistance.  Continue reading PRINCIPLES OF LIGHT-INDUCED CHARGE TRANSFER FOR OPTOGENETICS →