24th ETSF Workshop on Electronic Excitations: Light-Matter Interaction and Optical Spectroscopy from Infrared to X-Rays

16 – 20 September 2019

Jena (Germany)

Webpage: http://ws24.pcpm.ucl.ac.be/

Organizers: Claudia Rödl, Gabriele D’Avino, Michiel van Setten, Guido Fratesi, Elena Cannuccia, Carina Faber

Funding and support: Friedrich-Schiller-Universität Jena, Psi-k, Michael Stifel Center Jena, Abbe Center of Photonics Jena, SFB NOA, jenaparadies.de

The 24th ETSF Workshop on Electronic Excitations focused on light-matter interaction and the theoretical description of spectroscopic techniques that nowadays probe electrons, plasmons, excitons, and phonons across different energy and time scales with unprecedented accuracy. A deep physical understanding of the underlying quantum many-body effects is of paramount importance to analyze these experimental observations, extract the wealth of information therein, and ultimately render theoretical simulations predictive.
Continue reading Report on 24th ETSF Workshop on Electronic Excitations “Light-Matter Interaction and Optical Spectroscopy from Infrared to X-Rays” →

The Young Researchers’ Meeting (YRM) of the European Theoretical Spectroscopy Facility (ETSF) is an annual meeting of the first stage researchers (MSc and PhD students and Postdoctoral researchers) who work on the novel theoretical and computational approaches to study electronic and optical properties of materials.

Continue reading 2019 ETSF Young Researchers Meeting →

This four-day workshop brought together theorists and experimenters who work on strongly correlated nanosystems adsorbed on surfaces, or on strongly correlated electrons in general. The aim of the event was to exchange ideas and discuss perspectives and future directions of characterization and description of strongly correlated nanosystems. The topics of this workshop included:

• single-atom and single-molecule magnets, magnetic anisotropy
• transport through nanostructures in and out of the linear-response regime
• tuning the electronic properties via interaction with external stimuli or with a substrate
• scanning-probe methods
• electronic structure theory
• advanced valence-band and core-level spectroscopies and their interpretation

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22-26 July 2019, Alicante, Spain

The “18th International Conference on Density-Functional Theory and its Applications” was held in Alicante, Spain, in July 2019. It was the next in the great series of biennial meetings, which have taken place in Paris (1995), Vienna (1997), Rome (1999), Madrid (2001), Brussels (2003), Geneva (2005), Amsterdam (2007), Lyon (2009), Athens (2011), Durham (2013), Debrecen (2015), and Tällberg (2017).

DFT constitutes undoubtedly one of the most brilliant quantum theories developed so far, used worldwide and with outstanding applications in many scientific fields. The conference covered all range of topics, from cutting-edge developments to fascinating applications and discoveries, bringing together scientists from all around the world and from many related fields.

The scientific schedule included plenary talks (40′), invited talks (30′), contributed talks (15′), and poster sessions, with contributions to the following broad topics:

• New developments for exchange-correlation functionals
• Time-dependent and real-time density-functional theory
• Application of density-functional theory in condensed matter physics
• Application of density-functional theory in chemistry
• Application of density-functional theory in materials science
• Strongly correlated systems & solids

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20-24 May 2019, Louvain-la-neuve, Belgium.

In order to benefit from an interesting synergy, the Abinit developer (ABIDEV) workshop 20-22/5/2019, and the workshop on precision quantification in DFT (PQ-DFT) 23-24/5/2019 were organized one after the other, in Louvain-la-neuve, Belgium. Both events attracted together more than 80  people, who attended the joint social dinner, on the evening of Wednesday 22 May.

A brief account of the ABIDEV workshop is now given, followed by the one of the PQ-DFT workshop. Links to the programs, the abstracts, the videos, the lists of participants are mentioned in the text. Group pictures  are presented at the bottom. Continue reading Combined events “ABINIT developer workshop” and “workshop on precision quantification in DFT” – Report →

The Young Researcher’s Workshop on Machine Learning for Material Science took place in the Aalto Design Factory, Espoo, Finland on date 06th-10th/05/2019. Workshop programme, abstract book, and workshop material (i.e. tutorial material, registration of talks and slides) for download can be found at https://ml4ms2019.aalto.fi/.

Below we resume the highlight of the event.

ML4MS SCHOOL

The first two days of the workshop involved introductory talks and a one-day long hands-on tutorial session. The aim of this initial workshop programme was to bestow the attendees with a pedagogical and practical introduction to the most established tools and techniques exploiting machine learning algorithms employed to solve outstanding problems in physical chemistry and chemical science.

On Monday, Dr. Luca Giringhelli introduced the attendees to the nuances of material space exploration via regularized and symbolic regression, together with a didactical intro on both supervised and unsupervised learning. The key role of descriptors that need to capture the complexity of the physical system under scrutiny was highlighted. A state of the art application to the agnostic and insightful classification of binary compounds was presented. The topics of open science, reproducibility and good use of repositories were also tackled in detail. Continue reading Young Researcher’s Workshop on Machine Learning for Material Science 2019 – report →

Daresbury Laboratory, UK, 13-17 May 2019

Organisers:

Daresbury: Leon Petit, Jerome Jackson, Martin Lüders

King’s College London: Mark van Schilfgaarde, Dimitar Pashov

The third Questaal school concentrated on qsGW and DMFT using the code’s new interface to the TRIQS library.  A series of tutorials enabled the 31 participants (mostly post-doctoral researchers and lecturers) to setup and run calculations starting from density functional theory and working up to GW, qsGW, LDA + Bethe Salpeter (BSE), or the inclusion of ladder diagrams in W: qsGW^BSE, and DMFT.  The participants were encouraged to experiment with a diverse range of materials, including itinerant magnets, f-electron systems, simple semiconductors and strongly correlated insulators.

In addition to the new TRIQS DMFT capability, the school also showcased recent developments in extending the GW self-energy by including phonon contributions and the first results of the new “Jigsaw Puzzle Orbital” basis, which is a full-potential analogue of the LMTO screening transformation which is short ranged and compact while still very precise. Continue reading 3rd Daresbury QUESTAAL School →

Workshop on Crystal Structure Prediction: Exploring the Mendeleev Table as a Palette to Design New Materials

ICTP, Trieste, 14-18 January 2019

Final report

Thanks to enormous progress in computing power and in algorithm development, we are now closer to being able to predict the crystal structure of any material from the simple knowledge of its composition. This is the first necessary step for predicting in silico the property of a material, and planning modifications that could improve these properties. A critical discussion of the algorithms developed in the last years for the “in silico” prediction of crystal structures was the main theme of a workshop that took place at the Abdus Salam International Centre for Theoretical Physics (ICTP), in Trieste, Italy,  from 14 to 18 January 2019. The event, titled “Workshop on Crystal Structure Prediction: Exploring the Mendeleev Table as a Palette to Design New Materials”, focused in particular on approaches based on molecular modeling and was an opportunity to celebrate 2019 as the International Year of the Periodic Table, since crystal structure prediction is rooted in a deep knowledge of the properties of the atoms, and, in turn, numerous discoveries made with the help of crystal structure prediction, reveal new (often completely unexpected) sides of the behavior of the atoms. The Workshop was directed by the A. Laio, G. Desiraju, A. Oganov, and S. Scandolo. It was divided in two parts: the first three days were dedicated to an in-depth and critical discussion of the methods, with talks given by world experts in the field. The last two days were devoted to “hands-on” computer labs were the younger participants were given the opportunity to learn how to use the most advanced codes for crystal structure prediction, including the “Universal Structure Predictor: Evolutionary Xtallography” (USPEX) and the “Ab initio Random Structure Searching” (AIRSS). Continue reading Report on Workshop on Crystal Structure Prediction: Exploring the Mendeleev Table as a Palette to Design New Materials →

EPFL (Lausanne, Switzerland),  May 21-24, 2019

Today, many open questions in computational science call for more than individual computations using a single code. As the demand for integration and throughput increases, the skill of writing robust and reproducible workflows is becoming ever more important. In this context, the move towards open science raises the level of scrutiny and demands that workflows be recorded in a way that can be inspected and reused by scientific peers.

This hands-on tutorial introduced young researchers to writing reproducible computational workflows using the open-source AiiDA framework for workflow management and provenance tracking (http://​www.aiida.net​), complemented by invited talks from experts in the field that highlight the power and the challenges involved with leveraging complex workflows in computational materials science.

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