Initiated in 2002, the series of ABINIT developer workshops are organized every two years (Louvain-la-Neuve 2002, Paris 2004, Liège 2007, Autrans 2009, Han-sur-Lesse 2011, Dinard 2013, Liège 2015) and plays an important role in the life of the ABINIT community. It is the occasion for the most active ABINIT developers — as well as a few expert users — and selected invitees, to gather and exchange information, and present recent developments. The future of ABINIT is also discussed, and recommendations are issued.

The workshop in Fréjus followed the spirit of preceding workshops and was particularly fruitful. This year, the number of participants reached 39 people. Workshop program, abstract and oral presentations (pdf) are permanently available on the website of the conference (https://abidev2017.abinit.org/program) linked from
ABINIT website.

You can read the full workshop report here.

IWCE2018, the International Workshop on Computational Electrochemistry,  was held from 9th to 12th of July 2018 at Aalto University, in the Helsinki metropolitan area (Finland).

The workshop consisted of a one-day tutorial with invited lectures followed by three days of scientific presentations and discussions. Information about the topics covered, the program and the invited speakers can be found on the workshop web site.

A detailed report of the workshop can be downloaded from here.

The first NOMAD (Novel Materials Discovery) summer school, called NOMAD Summer, a Hands-on Course on Tools for Novel Materials Discovery was held from September 25 – 29, 2017, in Berlin, Germany. Being fully dedicated to data-driven research, it was the first of this kind world-wide and as such got a lot of attention. This workshop did not only demonstrate NOMAD’s achievements, but also taught the usage of the wide range of NOMAD tools, in order to take advantage of these developments and the large amount of data gathered by this project. The eight sessions were organized by topics, covering

• Data repositories
• NOMAD Encyclopedia
• Advanced Graphics
• High-throughput calculations & data quality
• Data analytics (four sessions)

Each of the sessions started with talks, giving scientific insight and preparing the ground for the following hands-on sessions. The availability of on-site computing resources and many tutors ensured the best possible assistance for the attendees. The easy handling of the NOMAD tools was also strongly enhanced by relying on NOMAD’s concept for its infrastructure, which neither needs any installations or preparations on the clients’ computers, nor any other (even user-friendly) state of the art tool (like e.g. Jupyter notebooks).

Read the full workshop report here.

Introduction

Abruzzo is the wildest region of Italy, covered by several national and regional parks. The landscape is mostly mountainous and dominated by the Gran Sasso massif, hosting the highest peak of the peninsular Apennines. In this area one can find several medieval towns that attract tourists from all over Europe. Among those, Santo Stefano di Sessanio stands out as an ideal spot for a scientific meeting. It is located at 1250 meters above the sea level and offers a relatively fresh weather, with respect to the hot Italian summers. It is not easy to reach, but this is not a negative feature. Being far from any distraction makes it easier for researchers to focus on science, favoring exchange and collaborations. Finally, Santo Stefano is also located at a close distance from the Universities of L’Aquila, Chieti, Rome and Camerino, therefore easy to reach for local participants. In these settings, we held the “Workshop and hands-on school on the full-potential linear muffin-tin orbital method and dynamical mean-field theory”, from Monday, June 4^th to Friday, June 8^th. A total of 30 participants attended this event, leading to a very interesting discussion on various topics of computational physics. A brief overview of the scientific discussion is presented below, including also links to all available presentations. The most organic discussion was focused on spectroscopy, whose computational theory for solids has significantly advanced in the last few years. In parallel to the afternoon sessions, hands-on tutorials to learn the full-potential linear muffin-tin orbital code RSPt were held. Several students, as well as a few senior scientists, attended the tutorials. Non-scientific activities included an evening trip to Rocca Calascio on Tuesday, just after the end of the afternoon session. Rocca Calascio is a mountaintop fortress, which was also featured in the Hollywood movie Ladyhawk.

Continue reading Meeting report: workshop and hands-on school on the full-potential linear muffin-tin orbital method and dynamical mean-field theory →

Daresbury Laboratory, UK, 21-25 May 2018

Organizers: Mark van Schilfgaarde, Jerome Jackson, Martin Lueders, and Leon Petit

Splendid sunshine greeted the 29 participants of the second Daresbury Questaal school, which took place between 21 – 25 May 2018.  The focus for the school was the application of the all-electron, full-potential linearized-muffin-tin (LMTO) code Questaal (www.questaal.org) to the calculation of response functions with many body perturbation theory and dynamical mean field theory.  The highlight of the school was providing a clear description of these methods alongside practical training in performing such advanced calculations for real material problems and experiments.  The school was sponsored by the CECAM Daresbury node, the UK’s CCP9 collaboration and the Psi-k network.

The aim of the school was to enable the participants to derive optical and magnetic responses of materials by training them in the relevant theories an instructing them in the operation of the different codes in the Questaal package.  The need for advanced theories for calculating response functions was made clear in a talk by Toby Perring (ISIS Neutron and Muon Source) who gave a detailed introduction into the capabilities and relative merits of modern neutron and x-ray scattering techniques. Continue reading Many-body response functions in the Questaal code →

School on Electron-Phonon Physics from First Principles

19-23 March 2018, Miramare, Trieste, Italy

From 19th to 23rd March 2018 the first school entirely devoted to first-principles calculations of electron-phonon interactions was held at the Abdus Salam International Center for Theoretical Physics on the Miramare seafront in Trieste. This school welcomed 72 participants from 28 countries, and 14 staff members among lecturers, teaching assistants, and organizers. The event was sponsored jointly by the ICTP, the Psi-k organization, and the UK JC Maxwell Node of CECAM.

The purpose of this school was to offer training into ab initio calculations of many properties relating to the electron-phonon interaction, with a focus on  applications in condensed matter physics, materials physics, and nanoscience. As the accuracy, efficiency, and predictive power of ab initio computational methods keep improving steadily, calculations of electron-phonon interactions are becoming more accessible, and the number of groups moving into this field has been increasing rapidly during the last five years. Furthermore, as materials genomics and  high-throughput materials discovery expand towards ever more realistic calculations  of materials at finite temperature, it is expected that this field will continue  to grow and will eventually become a core component of materials design. In this broad context  it was felt that the time was ripe for introducing advanced training courses on  electron-phonon physics and the most recent ab initio approaches in this area. Continue reading School on Electron-Phonon Physics from First Principles →

From the 8th to the 12th May, over 100 scientists from over 30 countries have gathered at the Abdus Salam ICTP in Trieste, Italy, to attend the Workshop on Spectroscopy and Dynamics of Photoinduced Electronic Excitations. This workshop had the goal to put together experts in investigation of photoinduced electronic excitations in real materials. This field has experienced tremendous progress recently, mainly thanks to developments in experimental techniques, like ultrafast spectroscopy, and in theoretical methods, like many-body perturbation theory and time-dependent density functional theory. Processes of interest include photoabsorption, exciton dynamics, and charge transfer. These issues are of interest for fundamental research, but are also relevant for applications in photovoltaics, optoelectronics, and photocatalysis. The workshop consisted of lectures from leading experts in both theoretical and experimental research, and seminars on career development. Continue reading Workshop on Spectroscopy and Dynamics of Photoinduced Electronic Excitations →

3rd NOMAD (Novel Materials Discovery) Industry Workshop
Cumberland Lodge, Windsor, Berkshire, SL4 2HP
February 5, 2018 to February 6, 2018

The objectives of NOMAD Centre of Excellence (CoE) include the creation of a materials encyclopaedia, the development of Big-Data analytics and advanced graphics tools for materials science and engineering. These goals are complementary with those of the other two CoEs supported by the European Commission and active in the field of CECAM activities (E-cam and Max). The NOMAD Researchers are currently creating a large, homogenized materials database, as well as the analytical tools and code developments necessary to extract information from it.

This was the third (and last) of a series of three industry meetings organised annually by NOMAD to get together with industry representatives. The purpose of the meeting is to listen and gather the feedback of industry on their needs and plans concerning materials data, and to in- form/train them on data-analytic tool-usage.  In addition, we share the recent developments NOMAD has carried out. At the end of each meeting, a commission made of NOMAD PI’s and selected Industrial representative discuss the outcome of the meeting and plan in which direction NOMAD development should go in order to meet the industry needs. In particular, the meeting is structured such that in a first instance, invited industry representatives present and discuss the main activities carried out in their company. In second instance, speakers from each NOMAD work package present the most recent developments and features incorporated into the NOMAD’s framework. Below we summarise what has been discussed for each work package.

Read the full workshop report here.

Castle Reisensburg near Ulm/Germany
November 26 – 29, 2017

Organizers: Axel Gro (Ulm University, Germany),
Michiel Sprik (Cambridge University, UK)

Processes at electrochemical electrode-electrolyte interfaces are of tremendous technological importance, in particular in the context of electrochemical energy storage and conversion. Still, atomistic  details of structures and processes at these interfaces are often still not known. This calls for a close collaboration between experiment and theory on an atomistic level. However, quantum chemical  studies addressing atomistic details of electrochemical interfaces face severe fundamental theoretical, computational and numerical
challenges.

Among of the most severe problems is the proper theoretical quantum chemical description of the electrode potential. In electrochemistry, structures and properties at the  electrodeelectrolyte interface are governed by the electrode potential which has to be kept constant along the simulation of electrochemical processes. Yet, almost all of the first-principles electronic structure studies addressing electrochemical systems are performed in the so called constant charge mode which, however, does not correspond to the set up used in electrochemistry experiments. It was the purpose of this purely theoretical workshop, organized by Axel Gro (Ulm University, Germany) and Michiel Sprik (Cambridge University, UK), to bring together experts in the field of theoretical electrochemistry to review the current status of the field, but also to identify promising future developments. Although the main focus of the workshop was the proper theoretical  description of varying electrode potentials, also other issues such as the appropriate modeling of liquid electrolytes were addressed.

Read the full workshop report here.

CECAM-HQ-EPFL, Lausanne, Switzerland, February 5-16, 2018

Organizers: Yann Pouillon (University of Cantabria, Spain), Micael Oliveira (Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany), Emilio Artacho (Cavendish Laboratory, University of Cambridge, United Kingdom), Volker Blum (Duke University, Durham, NC, USA), Mike Payne (University of Cambridge, United Kingdom), Fabiano Corsetti (Synopsys QuantumWise, Denmark)

Sponsors: CECAM and Psi-k

Summary

In 2014 the CECAM Electronic Structure Library (ESL) project was launched with the idea of fostering a new paradigm of library-based development for electronic structure. The aim of project is to create a common online repository of high-quality software libraries, programming interfaces and data standards in the field of electronic structure, which will facilitate reuse of code, interoperability between different code bases, rapid and efficient evolution to new computer architectures, and development of new methodologies.

The ESL aims to be a community-driven project which anyone can contribute to, with regular hands-on workshops being held to encourage developers to get involved in working on individual libraries and contributing to the ESL website, and to form collaborations between different code bases. The overarching strategy and direction of the ESL is also discussed and decided upon at these workshops, coordinated by a core group of organizers.

The main objective of this coding workshop was to write a simple DFT code from scratch using as many software libraries from the CECAM Electronic Structure Library as possible and without having to implement any complex numerical routines. Such demonstrator code will provide powerful, non-trivial examples of how the ESL libraries can be used by existing electronic structure codes. It will also provide a platform to test the performance and usability of the libraries in an environment as close as possible to real-life situations.

Continue reading Scientific report on the CECAM/Psi-K workshop “Electronic Structure Library coding workshop: ESL Demonstrator” →