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.
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…
Scientific Report for the Theoretical Spectroscopy Lectures March 21-25, 2022 CECAM-HQ-EPFL, Lausanne, Switzerland
The aim of the school was to give a deep introduction to the theoretical and practical aspects of the electronic excitations which are probed by experimental techniques such as optical absorption, EELS, and photoemission (direct or inverse). From the theory point of view, excitations and excited state properties are out of the reach of density-functional theory (DFT), which is a ground-state theory. In the last thirty years, other ab-initio theories and frameworks, which are able to describe electronic excitations and spectroscopy, have become more and more used: time-dependent density-functional theory (TDDFT) and many-body perturbation theory (MBPT) or Green’s function theory (GW approximation and Bethe-Salpeter equation BSE). In fact, computational solutions and codes have been developed in order to implement these theories and to provide tools to calculate excited state properties. The present school focused on these points, covering theoretical, practical, and also numerical aspects of TDDFT and MBPT, non-linear response, and real-time spectroscopies. For the first time, this year we also covered theoretical aspects of magnetic excitations. Finally, a large part of the school was devoted to the codes implementing such theories (ABINIT, 2Light, DP, EXC). Continue reading Report on the Theoretical Spectroscopy Lectures→
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 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→
Following on from our email last month, we are excited to share some news about our whole-community Psi-k 2022 Conference in August.
Now that Switzerland has relaxed all restrictions on travel and events, and with the situation generally improving, the Board of Trustees has decided to proceed with a fully in-person event as planned for 22-25 August 2022.
We intend to open the registration system for discounted early-bird rates in the second half of March.
With 7 plenary talks and 42 symposia accommodating 130 invited talks and open slots for over 180 contributed talks, we are very much looking forward to this opportunity to meet in person to exchange scientific ideas, to make new connections and to renew old ones. In particular we believe that this will be important for early career researchers and PhD students, for whom the pandemic has been very disruptive.
Please help us share information about the 2022 Psi-k funded workshops, schools and training courses by downloading and printing a copy of our poster to display at your institution and sharing with your communities via individual mailing lists.
The highlight is of course our whole-community Psi-k Conference in August. We are very encouraged by the positive feedback from the community meeting in November and our Scientific Advisory Committee and are continuing with prudent plans to hold this Conference in person in Lausanne: 22-25 August. We will of course monitor the COVID-19 situation internationally, but at the moment the outlook appears promising in spite of the omicron variant. In particular, meeting in person will be important for the PhD students and early-career researchers in our community.
Please do keep a look out for further announcements about registration – information can be found on the conference web site: https://www.psik2022.net/
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.
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→
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.