Organizers: Claudia Filippi (University of Twente, The Netherlands),  Filippo Lipparini (University of Pisa, Italy), Benedetta Mennucci (University of Pisa, Italy)

The scientific aim of the Psi-k workshop “Photoinduced Processes in Embedded Systems” was to bring together researchers from the physics, chemistry, and biophysics communities working on the computational study of photo-physical processes in complex systems. Modelling such phenomena is challenging since they involve very different space and time scales, from the extremely fast, localized absorption of light to the collective, slow motions of the environment.

The workshop has focused on some of the most recent theoretical and algorithmic developments in the field such as:

• DFT embedding for excited states
• Hybrid QM/Classical approaches
• Highly-correlated methods for excited-state dynamics
• TDDFT outside the Franck-Condon region
• Non-adiabatic dynamics

These methodological aspects have been framed in the context of realistic applications to materials and biosystems such as:

• Natural photosynthetic systems
• Photo-induced signal transduction in bio-systems
• Bio-mimetic light-driven molecular devices
• Photo-induced charge propagation in solar-energy devices

You can read the full workshop report here.

The workshop on Emergence of surface and interface structure from friction, fracture and deformation , held at CECAM HQ in Lausanne from 24-27th July 2018, considered the topographic, morphological and chemical structure of surfaces and interfaces that arises from mechanical processes and how this structure affect the mechanical behaviour of materials but cannot typically be systematically controlled. As well as Psi-k, the workshop received support from CECAM, the DFG and EPSRC.

You can read the full workshop report here.

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 →