Category Archives: Reports

Report on the “ML-IP 2021” workshop (Young and Early-career Researchers’ Tutorial on Machine Learning Interatomic Potentials)

Machine learning potentials have now established themselves as a method of choice in many atomistic simulation projects. This tutorial workshop was aimed at young and early-career researchers who are interested in using machine learning potentials in their work, but are unsure of where to start or of how feasible the proposed application would be.

While the field continues to produce new theoretical and methodological advances, there is now a large class of systems that can be treated with existing, established methods. The main issues now for new researchers entering the field are, first, choosing between the many different machine learning methods (and correspondingly many software packages) available, and second, learning about simulation workflows and best practices that are often undocumented, unwritten “common knowledge”.

The workshop was designed with two main aims: First, to give these researchers a solid introduction in the basic scientific techniques of designing, fitting, and validating a machine learning potential for a new system. Second, to provide a platform for young researchers interested in using machine learning potentials in their work to connect to those involved in developing methods for machine learning potentials, in order to accelerate the adoption of machine learning techniques in the wider atomistic simulation community. Continue reading Report on the “ML-IP 2021” workshop (Young and Early-career Researchers’ Tutorial on Machine Learning Interatomic Potentials)

The 17th ETSF Young Researchers’ Meeting

Group picture in front of the “Torre dell’Elefante”, one of the entrances of “Castello”, the historical center of Cagliari where the conference was held.
ETSF YRM 2021 — September 6-10, Cagliari (Italy).

The Young Researchers’ Meeting (YRM) of the European Theoretical Spectroscopy Facility (ETSF) is an annual meeting which involves researchers in theoretical materials science at the early stages of their careers (i.e. PhD students and post-doctoral researchers).

ETSF YRM 2021 took place in Cagliari (Italy), in the frame of the wonderful and unique landscape of Sardinia. The conference has been held in the auditorium of the Faculty of Architecture, in the spectacular setting of Collegio dei Gesuiti, an historical building dating back to the 17th century. Because of the sanitary crisis due to Covid-19 pandemic, and because of the consequent necessity to maintain security distances, the number of participants was restricted. However, in order to give to all the applicants the possibility to attend the meeting, all the talks were broadcast via Zoom.

The YRM of ETSF aims to give to young researchers the opportunity to present their work and to share their knowledge in state-of-the-art theoretical methods for solid state physics, in an informal context which stimulates networking and exchange between peers. It also promotes meeting between young researchers and private companies interested in profiles with a strong scientific backgrounds. To this purpose, one of the session of the conference hosted some former researchers now working out of academia, which shared with the participants their experiences. Continue reading The 17th ETSF Young Researchers’ Meeting

Report on the Q-MS School 2021

Q-MS School 2021 Group Photo at the Lone Star Marina and Lodge, Pilot Point, Texas.

From the 11th to the 13th of October 2021 the first school on multiscale models in Quantum Espresso was held in Texas, at the Lone Star Lodge and Marina, near Pilot Point. The school welcomed 22 in person participants, with 7 instructors from 3 US institutions. More than half of the in-person participants belong to groups that are under-represented in computational physics. While the initial plan for the school was to be in person-only, due to the pandemic situation in Texas and the rules that hindered international travelers to enter the US, the school was converted into a hybrid event. More than 450 participants registered to join the school remotely, with more than 100 participants joining specific Zoom lectures. Details on the country of origin and seniority of the registered participants are summarized in the figure below.

Q-MS School 2021 attendance (virtual and in person)

All the lectures were recorded and posted on the school website, accessible at any time for registered and non-registered participants. The school was sponsored by Psi-k and the National Science Foundation (CSSI and CHE programs) under awards #1931479 and #1945139. Continue reading Report on the Q-MS School 2021

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 additionally funded by Psi-k and EuroCC Austria. Continue reading Report on the Virtual Psi-k GreenALM Hands-on Tutorial 2021

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

PRINCIPLES OF LIGHT-INDUCED CHARGE TRANSFER FOR OPTOGENETICS

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

Integration of ESL modules into electronic-structure codes

The workshop Integration of ESL modules into electronic-structure codes was held in Lausanne February 17 2020 to February 28 2020. It was joined by 21 participants from a large fraction of the electronic structure codes. We had an initial 2 day discussion round followed by coding sessions for 10 days. Discussions were focused on how ESL should proceed in the future and we invite all to join our monthly meetings for a chat, contact us at esl <at> cecam.org for more information.

Sponsors: CECAM and Psi-K

The workshop was a continuation of a series of workshops in the ESL spirit, see here focused on integrating currently available ESL libraries into existing electronic structure codes.
Some of the goals achieved were:

  • Integration of Psolver into Octopus and SIESTA
  • Improving ESL bundle usability and maintainability. Patches for packages part of the ESL bundle improved the bundles capacity to build more easily.
  • Several bugs found in packages were reported up stream which will eventually go down to the bundle packages (temporary patches are distributed with the ESL bundle).
  • Ensured OMM package has an official release.
  • ELSI-RCI was fully integrated into DFTB+
  • FHI-AIMS integration with LibXC was greatly improved and MGGA can now be used.
  • Preparation of two more ESL bundle packages, abinit-common and libPAW
  • Expand the collaborations of the ESL towards more DFT codes and methodologies

Workshop details, such as the program, participant list and organizers may be found here. The final report will be made available here (not currently available, but will be once a follow-up meeting has finished).

The story of Psi-k: From CCP9 to Psi-k

Click here to read a brief, personal and unofficial account of the first 25 years of the Psi-k Network, written by members of the Band Theory Group at STFC Daresbury Laboratory. This is a record of the authors own recollections, particularly of events in the early days, and of the subsequent evolution of the Network as the scientific field itself evolved technically and intellectually. It is important to note that this is a record of how the authors saw things; it is in no way intended to be an “authorized history” of Psi-k.

Computational School on Electronic Excitations in Novel Materials Using the Yambo Code

From 27th to 31th January 2020 the YAMBO school devoted to first-principles calculations of electronic excited state properties in Novel Materials was held at the Abdus Salam International Center for Theoretical Physics on the Miramare seafront in Trieste. This school welcomed 56 participants from 22 countries, and 18 staff members among lecturers, teaching assistants, and organizers. The event was sponsored jointly by the Max Centre of Excellence Materials at Exascale, ICTP, and Psi-k network. The participants were 65% Master or PhD students and 35% postdocs. Overall participated 75% males and 25% females.

The goal of the school was to provide training on theoretical and computational methods to study the exciting properties with a particular focus on Novel Materials of interest for optoelectronics. In the morning, the students followed lectures on the fundamentals, from Density Functional Theory to linear response and many-body perturbation theory. A completely new session has been dedicated to real-time MBPT methods and simulations which are able to tackle electronic correlation beyond linear response.

The theoretical lectures were followed by technical ones on the implementation, within first principles, of the main theoretical equations, with a special focus on the Yambo code. Continue reading Computational School on Electronic Excitations in Novel Materials Using the Yambo Code

Hermes 2018 Summer School in Computational Materials Science and Scientific Communication

Introduction

Hermes 2018 Summer school began with an inspiring introductory lecture from keynote speaker Prof. Adrian Sutton, sharing with us his exciting story of his academic work and personal journey in condensed matter physics and materials science. Prof. Sutton is a fellow of the Royal Society and one of the founders of the Thomas Young Centre for the theory and simulation of materials in London.

Prof. Sutton’s talk discussed the importance of recent developments in materials science and the potential impact of future technological materials on human life. For example, he discussed polymer/plastic technologies, how important plastics have become in our everyday lives, as well as the impact of these technologies on the environment and how we can make a difference as theoretical/computational scientists.

Following the keynote lecture, informal discussions continued over dinner in the beautiful dining halls of the Cumberland Lodge. The evening ended with an informal ice-breaking social mingle, allowing the participants to relax, explore the great Windsor Park and the lodge itself while getting to know each other.

A demanding several days awaited: a series of graduate lectures focusing on the main branches of computational materials science, a series of workshops on those topics (molecular dynamics, density functional theory and finite element modeling), and a seriesof lectures and workshops on science communication, to be put to use in the poster session and presentation competition. Continue reading Hermes 2018 Summer School in Computational Materials Science and Scientific Communication