Category Archives: Events

Quantum Monte Carlo HPC Applications in Condensed Matter, Quantum Chemistry and Materials Science 25 January 2024 | 09:30 -12:30 CET

Join us for a deep dive into the cutting edge of quantum materials research and quantum chemistry at the upcoming webinar on “Quantum Monte Carlo HPC Applications in Condensed Matter, Quantum Chemistry, and Materials Science” on January 25, 2024, from 09:30 to 12:30 CET. The webinar is a collaborative effort between the Targeting Real Chemical Accuracy at the EXascale (TREX) project and CECAM (Centre Européen de Calcul Atomique et Moléculaire).

Overview and objectives

The webinar will be exploring the frontiers of quantum materials research and quantum chemistry,  by means of Quantum Monte Carlo (QMC) calculations, owing to their unique suitability in solving complex many-body problems as well as in harnessing the parallelism offered by upcoming exascale supercomputer architectures.

The agenda covers a spectrum of key topics, including magnetism, surface physics, layered materials, energy excitations, and high-pressure hydrogen. Participants will gain a deeper insight into high-performance computing applications via quantum Monte Carlo simulations.

Target Audience

This webinar caters for researchers, students and professionals in the fields of quantum chemistry, condensed matter physics, and materials science.

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Theoretical Spectroscopy Lectures :: Cecam School March 2024

dear colleagues and friends,
it is with pleasure that we announce the forthcoming

Theoretical Spectroscopy Lectures

that are going to take place in CECAM, Lausanne
March 11, 2024 – March 15, 2024.

The deadline for registering is 5 February 2024.

The event is going to take place at the CECAM HQ in Lausanne. Please take note that in order to participate to the hands-on sessions, you are required to come with a laptop (better if running under Linux).

Please find here the details of the school
https://www.cecam.org/workshop-details/1195

We thank Psi-k and the gdr REST for extra funding.

Looking forward to seeing you in Lausanne.

The organisers,

Francesco Sottile
Gian-Marco Rignanese
Valerio Olevano

WE-Heraeus workshop on First-principles Green function formalisms

First-principles Green function formalisms: algorithms, method developments and applications to spinorbitronics and magneto-superconductivity

4-7 of September 2023, Athens, Greece

The WE-Heraeus workshop entitledFirst-principles Green function formalisms: algorithms, method developments and applications to spinorbitronics and magneto-superconductivity” took place from 4-7 of September in Athens, Greece. After years of only online meetings, the generous funding by the Psi-k charity and the WE-Heraeus Foundation made it possible to bring together the ab-initio Green function community in person. This workshop fostered networking opportunities and important personal exchange among different groups of method developers in the ab-initio Green function community. This was further stimulated by the complementary coffee breaks and lunches that were served in the rooms of the Kostis Palamas building of the National and Kapodistrian University of Athens where the entire workshop took place. Continue reading WE-Heraeus workshop on First-principles Green function formalisms

Psi-K/CECAM Flagship workshop: Open Science with the Atomic Simulation Environment

The workshop “Open Science with the Atomic Simulation Environment” was held at Daresbury Laboratory, UK, from April 24-28 2023. (Conference website)

The event consisted of scientific talks and posters, followed by parallel tutorial and “hackathon” sessions. Chemistry and physics research were presented that develop and apply atomistic methods with an emphasis on automation, interoperability and reusability.

Workshop attendees in front of offices at Daresbury Laboratory; a distinctive white tower is in the background.
Workshop attendees at Daresbury Laboratory

Sponsors

This event was primarily funded by CECAM (through the Flagship Workshop programme) and Psi-k, with additional funding from CCP5, CCP9, ALC and PSDI

Continue reading Psi-K/CECAM Flagship workshop: Open Science with the Atomic Simulation Environment

PRINCIPLES OF LIGHT-INDUCED CHARGE TRANSFER FOR OPTOGENETICS

The Workshop “Principles of Light-Induced Charge Transfer for Optogenetics” was held in Modena (Italy) from July 3 to July 5, 2023 at Complesso San Geminiano (via San Geminiano 3), in the historical city center of Modena. 

The event was organized by: 

the Nanoscience Institute of the National Research Council of Italy – CNR Nano, the University of L’Aquila – Dipartimento di Scienze Fisiche e Chimiche (DSFC), the University of Southern California, and the Karlsruher Institut fur Technologie.

The event was sponsored by:

Psi-k, the Nanoscience Institute of the National Research Council of Italy, the University of L’Aquila – Dipartimento di Scienze Fisiche e Chimiche (DSFC) and Cecam-IT-Simul. 

The aim of the workshop was to gather leading experts in the experimental and theoretical investigation of photoactive proteins that find application in the field of optogenetics. After the successful virtual edition of the same workshop in 2021, we organized a new, fully in presence, edition of the “Principles of light-induced charge transfer for optogenetics” workshop to  emphasize new results and point out new directions, challenges and opportunities in the following fields:

  • Charge transfer processes in light-sensitive proteins,
  • Excited state properties of biological matter,
  • Photoreceptor thermodynamics and photocycle kinetics,
  • Interplay between photoexcitation and protein conformations.

These and other issues were faced from a chemical physical perspective, highlighting the main recent achievements in this timely and stimulating research field. Continue reading PRINCIPLES OF LIGHT-INDUCED CHARGE TRANSFER FOR OPTOGENETICS

ETSF-19th Young Researchers’ Meeting

The Young Researchers’ Meeting (YRM) of the European Theoretical Spectroscopy Facility (ETSF) is an annual event that brings together young researchers working on theoretical and computational approaches for studying the electronic and optical properties of materials. It is specifically aimed at MSc and Ph.D. students, as well as postdoctoral researchers. In other words, researchers who have not obtained yet a permanent position are eligible to attend, exchange, and present their research work. Over the years, the focus of the YRM has expanded beyond theoretical spectroscopy to include various other fields such as transport, magnetism, spintronics, correlated systems, and multiscale modelling, and more recently, in the current edition, we also included a session fully dedicated to quantum computing. The objective of the meeting is to provide a platform for young researchers to present their work, learn about state-of-the-art theoretical methods in their field and provide insights into related fields to help the ETSF community to grow further and expand their scope with ideas from different geographical areas and research orientations. Continue reading ETSF-19th Young Researchers’ Meeting

TREX Workshop: Code Tuning for the Exascale

The TREX project is excited to announce that it will host a physical workshop entitled “Code Tuning for the Exascale” from June 05-07 in Bratislava, Slovakia. The workshop is designed for code developers and will have a strong emphasis on code optimisation. Participants are encouraged to bring their own codes to learn about techniques, methods, and solutions for enhancing performance and scalability across multiple platforms.

The workshop is co-organised by the TREX project and the AustrianCzech and Slovak National Competence Centres for HPC.
The event will be organised in a mix of tutorials and training activities, focussing mainly on performance, power consumption, and energy efficiency in HPC systems and providing hands-on sessions on a series of codes and tools including TREX CHAMP code.

The language of the workshop will be in English.

Prerequisites

  • The workshop is targeting developers and advanced HPC users with experience in parallel programming and C and/or C++ and/or Fortran programming languages.
  • Attendees are kindly requested to bring their own laptop.

Important information

  • We have a limited number of seats so please consider reserving your seat as soon as possible.
  • Boarding: Light meals will be provided for lunches. A social dinner will be organized on the 2nd day.
  • Venue: Slovak Academy of Sciences campus, Bratislava, Slovakia

Actively Learning Materials Science Workshop 2023

27.2.-3.3.2023 Helsinki/Espoo, Finland

Highly concentrated participants in one of the in-depth tutorial sessions.

From 27th to 3rd March 2023 the Actively Learning Materials Science workshop was held at Aalto University in Helsinki/Espoo, Finland. This workshop welcomed 81 in-person participants from 10 countries (and many more among the 50+ online participants), also comprising 12 invited members among lecturers, teaching assistants, organizers and technical helpers. The event was sponsored jointly by CECAM, the Psi-k organization, Aalto University, and the Finnish Center for Artificial Intelligence, with talk and poster prizes sponsored by Wiley.

The workshop was dedicated to active learning (AL) algorithms, i.e. algorithms where machine learning datasets are collected on-the-fly in the search for optimal solutions. Paradigmatic examples in this area include (but are not limited to) Active Learning methods, Reinforcement Learning protocols, and Bayesian Optimization approaches. In the tutorials, talks and poster presentations, the participants showcased how AL enables to tackle outstanding problems in the optimal design of experiments, efficient traversal of complicated search spaces for electronic structure simulations and high throughput screening.

A key strength of AL techniques lies in the automated manner in which the machine learning model selects the data to include into the dataset via acquisition strategies. The requested data points can then be evaluated via computation or experiment and included into the model iteratively, until the optimal solution converges. The resulting compact, maximally informative datasets make AL particularly suitable for applications where data is scarce or data acquisition expensive. In this way, AL has helped accelerate materials discovery  away from big-data and free of human bias. Despite recent successes, future applications of AL on experimental data are slow, given that key data infrastructure is still lacking. Working with multiple objectives, or multidimensional data remains challenging. Novel method development across the research field is needed to advance AL techniques and associated frameworks in materials research.

Actively Learning Materials Science (AL4MS) focussed on two key objectives, both from a pedagogical (first part of the event) as well as from an advanced perspective (second part of the event): 1) How could data infrastructures and AL algorithm development advance experimental materials discovery? 2) How could we combine multiple channels of information in the same AL model? Continue reading Actively Learning Materials Science Workshop 2023

Workshop on quantum dissipation by swift nuclei in condensed matter

Workshop photograph at CECAM headquarters

During 7-9 December 2022 the workshop on quantum dissipation by swift nuclei took place in Lausanne, at the CECAM headquarters. It was jointly funded by CECAM , Psi-k, and the Lawrence Livermore National Laboratory. It brought together key people in the fields of electronic stopping of nuclei in matter, non-adiabatic quantum dynamics, and density-functional theory and many-electron dynamics, to face the problem of quantum dissipation of swift nuclei in matter, from quantum friction effects of ions/molecules on surfaces and nanoconfined flow, to strong dissipation under irradiation. Invited speakers were prompted to talk about their recent work and ideas in their own topics which they thought could connect to the other subfields. The general ambition was cross-fertilisation,and exploring how connections of advances in one field might contribute to the others. In the spirit of traditional Psi-k / CECAM workshops, ample opportunity for discussion and lateral collective thinking was provided.

Full details can be found in the CECAM web page for this event.

The format consisted of three full days, including seven talks and a discussion session per day, after the afternoon coffee break. Slots of 40 min were allocated per speaker, aiming at 20-25 min of lecture and 15-20 min of discussion. Most of the talks were delivered in-person, The workshop was structured in three interconnected themes, one per day, starting with nuclei as projectiles (experiment, theory, simulation), followed by levels of theory for the dynamics of the electronic subsystem, to conclude with quantum coupled dynamics of electrons and nuclei, including connection to other non-adiabatic contexts. Each day had an associated discussion session led by one of the participants who identified important open questions to be addressed in the future, as arising from the presentations.

Key needs identified and actions proposed to address them can be summarised as follows:

  1. Promoting further interactions between modelers and experimentalists and ensuring that experimentalists’ input on relevant questions and coherence between models and experimental set up is clearly disseminated. To foster this goal, the organization of a follow-up workshop driven by experimentalists was proposed and will be pursued for 2024.
  2. Clarifying and disseminating state-of-the-art and open questions via a shared publication in the form of a roadmap paper. In particular, this work should include a more important participation by the cognate community of non-adiabatic dynamics applied to chemical processes, which has developed a number of quite advanced tools, especially in the field of photochemistry.
  3. Identify challenges and benchmark systems for currently existing techniques. In particular, an adequate description of electron thermalisation after a strong energy pulse was considered a timely and suitable challenge for the dynamical simulation techniques being used (such as TDDFT).

Concluding:

It was considered a quite successful meeting by all, deserving further exploration.

Organisers:

  • Emilio Artacho (Nanogune, DIPC, Ikerbasque, U. Cambridge),
  • Sara Bonella (CECAM, EPFL),
  • Alfredo Correa (Larence Livermore National Lab)
  • Jorge Kohanoff (U Complutense, Madrid)

TREX School on QMC with TurboRVB

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)

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