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” →

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.