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.

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 →

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.

The first US-based summer school and workshop on Time-Dependent Density Functional Theory (TDDFT) was held July 11-21, 2017 in Telluride, CO. TDDFT is increasingly used in
computational molecular and materials science to calculate electronic-excitation spectra and dynamics in a wide variety of applications, including photocatalysis, photo-controlled bond dissociation, and light-induced charge transfer. Software development in this community targets multiple software packages, many of which are open source, such as octopus, NWchem and Qb@ll, which are the ones our school focused on. The goal of this first iteration was to create a home for a national community of scholars, including users and developers, with a deep understanding of TDDFT, its capabilities, limitations, and high-performance computing context. We used this opportunity to explore interest in such an event in the future and based on overwhelmingly positive feedback from students and teachers, we intend to hold a similar school+workshop every two years in the US, in order to maintain the high level of interest that we witnessed and the enthusiasm amongst participants.

Read the full workshop report here.