Objectives:
The aim of the school was to give a comprehensive introduction to the theoretical and practical aspects of the electronic excitations that are probed by experimental techniques such as optical absorption, EELS and photoemission (direct or inverse). From a theoretical perspective, excitations and excited state properties are out of the reach of density-functional theory (DFT), which is a ground-state theory. Over the past three decades, alternative ab-initio theories and frameworks capable of describing electronic excitations and spectroscopy, have gained popularity including 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 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. Additionally, the school provided valuable insights from an experimental perspective on spectroscopies and magnetic excitations, rarely covered in similar events. Finally, a large part of the school was devoted to getting familiar with the codes that implement such theories (ABINIT, 2Light, Lumen, DP, and EXC). Continue reading Report for Theoretical Spectroscopy Lectures 2024
Category Archives: Reports
CECAM Flagship Workshop: Electronic Structure Software Development: Advancing the Modular Paradigm
CECAM Flagship Workshop: Electronic Structure Software Development: Advancing the Modular Paradigm
Held at CECAM-HQ, EPFL, Lausanne, February 19-24, 2024
This workshop continues the successful trajectory of the CECAM Electronic Structure Library initiative, aimed at supporting and connecting developers of shared libraries and software tools in support of electronic structure simulations across our entire community. As always, CECAM’s professionalism and remarkable organization, as well as their truly welcoming hospitality, deserve the highest praise.
Background
Shared computational libraries that provide key functionality are now firmly established parts of the electronic structure software ecosystem. As electronic structure methods and codes diversify and mature, the development of libraries strengthens collaborations and avoids reimplementing the same methods in the context of a different, monolithic code. Over the years, a modular paradigm has emerged in which central pieces can be shared and reused between different projects. Continue reading CECAM Flagship Workshop: Electronic Structure Software Development: Advancing the Modular Paradigm
LOBSTER School on Chemical Bonding Analysis
The LOBSTER School on Chemical Bonding Analysis took place at Aalto University, Finland on 12-14 March 2024 and gathered over 30 participants. The purpose of the School was to introduce the theory and practicalities, as well as recent developments on both, behind the LOBSTER code. LOBSTER is a popular code that allows the user to perform “electronic structure reconstruction” in terms of localized projections of plane-wave-based wavefunctions, allowing a quantitative interpretation of the nature of chemical bonding in solids.
Continue reading LOBSTER School on Chemical Bonding Analysis
CECAM/Psi-k Flagship School on Machine Learning Interatomic Potentials for Young and Early-Career Researchers (ML-IP 2023)
Machine learning interatomic potentials (ML-IPs) have now established themselves as a key technique in atomistic modeling. They allow the simulation of many diverse types of systems, from the molecular to the solid state, at the accuracy of highly sophisticated electronic structure methods but at a greatly reduced cost. While the general methodology of training and validating a machine learning potential has been well established, many codes and integrated software applications exist to perform these tasks. Since many of these come with a high entry barrier, there is still a need to educate young and early-career researchers in these tasks, as well as provide a pathway to enter the field and make valuable contributions for researchers who have promising ideas that could benefit from the application of ML-IPs.
Summer School “Towards exascale solutions in Green function methods and advanced DFT” Paphos, Cyprus, October 3-8, 2023
This summer school targeted an audience consisting of PhD students and young postdocs, industry-based researchers as well as researchers from countries without tier 0 supercomputing facilities. There were 45 participants, among which 9 ladies. The school covered a wide range of topics to show the challenges and opportunities of exascale computing in ab initio materials science. Lectures provided in-depth information on the fundamentals of advanced exchange-correlation functionals, many-body perturbation theory based on Green functions, and coupled-cluster method applied to solids. Special focus was on libraries and software applications developed in the NOMAD Center of Excellence, for which training was provided, including on LUMI, https://www.lumi-supercomputer.eu/, a powerful pre-exascale European Union high-performance computer. Fundamentals and recent developments in the field were presented by recognized experts, and there was plenty of room for open exchange between the young scientists and established international experts. Continue reading Summer School “Towards exascale solutions in Green function methods and advanced DFT” Paphos, Cyprus, October 3-8, 2023
CECAM/Psi-k workshop: Atto2Nano: modeling ultrafast dynamics across time-scales in condensed matter
The CECAM/Psi-k workshop: Atto2Nano: modeling ultrafast dynamics across time-scales in condensed matter took place between September 26th and September 29th, 2023 at the CECAM Headquarter at EPFL, Lausanne, Switzerland. The event attracted 37 participants from 12 countries, featuring invited talks, contributed talks, poster sessions, as well as two round-table discussions.
Overall, this workshop brought together researchers with complementary expertise in the field of experimental and theoretical ultrafast science with the goal of stimulating discussion and exchange on bridging time-scales in both ab-initio and semi-empirical approaches for non-equilibrium phenomena, focusing on time-scales ranging from attoseconds to nanoseconds. While the primary focus of the workshop was on theoretical and numerical modelling of ultrafast dynamics, our event further attracted participation of emerging and leading experimentalists from the area of time-resolved spectroscopy and microscopy.
Report about workshop “Twistronics of 2D materials: from modelling to real systems”
Report:
The workshop took place from Sept. 20-22, 2023 at the National Graphene Institute at the University of Manchester. A total of 116 scientists registered for the workshop in addition to the 15 invited speakers and the two workshop organizers (Prof. Vladimir Falko and Prof. Johannes Lischner). Out of the 116 registered attendees, 45 attended the workshop in person while the others attended the live broadcast of the talks which was delivered as a zoom webinar. The workshop featured a mix of invited speakers (15 in total) who delivered 30 minute presentations and contributed speakers (15 in total) who deliver 20 minute presentations. In addition, poster sessions were held during lunch breaks on Sept. 20 and Sept. 22. In addition to the support from Psi-k, the workshop received financial support from the Royce Institute and the CCP9 network.
Continue reading Report about workshop “Twistronics of 2D materials: from modelling to real systems”
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 entitled “First-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
Advanced Quantum ESPRESSO school: Hubbard and Koopmans functionals from linear response
28 August – 1 September 2023
University of Pavia (Italy)
From August 28th to September 1st, 2023, Pavia (Italy) hosted the first in-person edition of the “Advanced Quantum ESPRESSO School: Hubbard and Koopmans functionals from linear response“. Building upon the remarkable success of the virtual edition in 2022, this year’s event welcomed 41 participants from various countries (carefully selected from a large pool of 170 applications). They were joined by 20 lecturers and tutors, along with 5 keynote invited speakers who enriched the school program with their seminars related to the topic of each day. Continue reading Advanced Quantum ESPRESSO school: Hubbard and Koopmans functionals from linear response
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.
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