Category Archives: reports

Scientific Report regarding the CECAM Workshop: “Tailor-made 2D-materials and functional devices”


Thomas Heine, University of Leipzig (Germany)

Yandong Ma, Jacobs University Bremen (Germany)

Tim Wehling, University of Bremen (Germany)

Young-Hee Lee (Institute for Basic Science, Suwon (Korea)

Thomas Frauenheim, University of Bremen (Germany)



University of Bremen, Germany, 27th June until 1st of July 2016


I. Summary

The workshop “Tailor-made 2D-materials and functional devices” was held at the University of Bremen, Germany from June 27th to 1st 2016. In total, 76 participants from Belgium, Brazil, Finland, Ireland, Luxemburg, The Netherlands, Portugal, Slovenia, Spain, Sweden, Switzerland, Denmark, France, Germany, UK and US attended the workshop.

The programme consisted of 30 invited lectures, one poster session presenting 37 posters and many events (reception / conference dinner) to allow for informal exchange. The lectures were scheduled to last 40 min, including 5-10 min discussion time. In addition to this extended time for discussion, the chairpersons were instructed to introduce the subject of the session and to actively participate in the discussion. This “Gordon-conference-style” was essential to guarantee a vivid discussion. The organizers ensured that well-established scientists acted as invited speakers and chairpersons.

Concerning the poster session, we accepted only 37 posters to allow for an intense exchange of ideas at each single poster. Here, we encouraged in particular the young scientists to ask questions. The participation of PhD students was supported by partly covering local accommodation costs.

Due to the compact organization and accommodation in one hotel only all participants stayed together for the whole time of the conference, which additionally enforced the scientific discussion which was mandatory since scientists from various separated fields, i.e. advanced quantum chemistry, many-body perturbation theory, DFT and beyond, scanning probe techniques, optical spectroscopy, ARPES, etc. were attending the meeting to merge ideas and formulate a common goal for future directions and collaborations of theory groups with experimental groups.

Financial support from the DFG, Psi-k Network, and the German CECAM node multi-scale modelling from first principles, and the University Bremen is gratefully acknowledged.

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17th Workshop on Dynamical Phenomena at Surfaces

Report on the WDPS-17 workshop held in Milan, Italy, from Sept. 19th to 21st, 2016.

WDPS logo

The Workshops on Dynamical Phenomena at Surfaces (WDPS) are an active biennial series of scientific workshops that deal with dynamical aspects of surface behaviour. A special characteristic of the series is the emphasis on bringing theory and experiment together in an intimate setting, a feature that was initiated by in the first meeting of the series. The present workshop combined an exceptional setting with a programme that balanced experimental and theoretical talks, as before; however, the scientific context was expanded significantly in 2016. In the first meeting of the series, in 1983, the topic focussed exclusively on surface phonons and indeed the emphasis within that topic was a single experimental technique, namely inelastic helium atom scattering. Both the experimental technique and the tools for theoretical analysis were under active development at the time and that emphasis was reflected in the title of the first workshop, SURPHON.

The Milano workshop touched on neither topic though there were contributions on more recent developments in molecular beam scattering. The overall impression was one of a greatly expanded scientific activity within a thriving community. Topics varied from understanding bio-systems and nano-friction to macro-molecules, self-assembly and the diffusion dynamics of complex systems, all from an atomistic perspective. The dramatic evolution of scientific breadth displayed in the present meeting is a reflection of the vigour that exists in the community today. Everyone looks forward to the next meeting in the series, which was advertised as to be held in Orlando, USA, in 2018.

WDPS-17 group photo

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Psi-K Quantum-ESPRESSO School on Ab-Initio Thermal Transport


Ab-initio prediction of thermal properties for condensed matter has been a blossoming field in the last few years, thank to its numerous applications mainly in thermoelectric materials and heat dissipation technologies. This methodology however does require to master a certain amount of expertise, both technical and theoretical, in order to be executed rigorously and efficiently. In this school, we wanted to provide an in-depth view of the theoretical framework, without neglecting the importance of applying the theory on some practical examples.

The school has been composed of theory sessions and hands-on tutorials suitable for anybody with graduate-level knowledge of condensed matter physics. As we planned to release all the software with an open-source license just after the end of the school, it was extremely useful for us to collect some feedback from this first batch of users.
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Hermes 2016. Multiscale modelling and science communication

Hermes 2016
Hermes 2016 – demanding workshop had drained all the seriousness from the participants and organisers.


Erich Wimmer’s key note talk kick started a summer school on multi-scale materials modelling and science communication. Erich shared an exciting story of his personal journey and work in the field of computational materials science – with experience in academia, industry and even running a company (a co-founder at Materials Design).

A human element shone throughout the talk, emphasising  the importance of collaboration and the relationships between colleagues for making the numerous advances in the field possible, and importantly making the process fun and rewarding.

Following the Q&A session informal discussions continued over the dinner in the beautiful dining halls of the Cumberland Lodge. The evening ended with an informal ice-breaking game of treasure hunt, allowing the participants to relax, explore the great Windsor Park and the lodge itself while getting to know each other. Demanding several days awaited – a series of master classes each focusing on time/length scale beyond the familiar grounds for most of the participants; a series of work shops on engaging presentations, communication through infographics and a technical session on data visualization using Mathematica leading to group projects and individual presentations. Continue reading Hermes 2016. Multiscale modelling and science communication

College on Multiscale Computational Modeling of Materials for Energy Application

From the 4th to the 15th July, over 90 scientists from 30 countries have gathered at the Abdus Salam ICTP in Trieste, Italy, to attend the College on Multiscale Computational Modeling of Materials for Energy Applications. This college had the goal to put together experts in multiscale modeling from the atomistic scale up to the macroscopic continuum. The idea is that multiscale modeling is necessary because of mutual interdependence of processes taking place at very different length and time scales. Therefore, only a multiscale approach is able to provide insight into the effect of microscopic processes on the actual device performance and stability, and to provide understanding and guidance relevant to process and device optimization, also in an industrial context.

The college consisted of theoretical lectures on the computational methods, hands-on sessions to get practically acquainted with techniques and codes, seminars on current materials challenges in the energy sector held by leading experts from academia and industry, and seminars on career development.

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13th ETSF Young Researchers’ Meeting (London)


For 13 years now ETSF has encouraged young researchers to take part in the ETSF Young Researchers’ Meeting (YRM). This event which is organised by young researchers for young researchers made its way to London for the first time, as always the high standard of talks encouraged much debate and discussion among the attendees while enjoying all that London has to offer (for a brief moment we had some sun too!!!).

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Probing Potential-Energy Surfaces (PPES IV)


The potential energy surface (PES) is a central quantity in the modelling of materials properties. Ab initio total energy methods like density-functional theory are increasingly used to probe the PES in order to determine not only the equilibrium configurations of particular systems, but also potential energy barriers for certain processes and/or attempt frequencies. The goal of the workshop was to discuss current issues and perspectives in the underlying theoretical concepts and methods, as well as corresponding applications in the fields of heterogeneous catalysis, crystal growth, or biophysics.

After successful meetings in 1994, 1999, and 2005, the workshop stayed within the interdisciplinary tradition of the PPES series and brought together scientists with different backgrounds, e.g. in condensed matter physics, materials science, computational physics, chemistry, and industry. Experts of the field of total-energy calculations, scientists who develop or enhance methods, and those who apply the information gained by these techniques had the possibility to exchange ideas and experiences.

A special focus of the PPES-IV workshop was on big-data-driven materials science, e.g. the Materials Encyclopedia and the development of Big-Data Analytics tools for materials science of the NOMAD Center of Excellence.

pic2PPES Continue reading Probing Potential-Energy Surfaces (PPES IV)

EUSpec Winter School on core-level spectroscopies – Fundamentals and applications of ab-initio methods in spectroscopy


The idea that a two-week school should be held in Slovenia first emerged during the first Whole Action Meeting (WAM 2014) of COST Action EUSpec in Louvain-la-Neuve, Belgium. In compliance with the naming of other action meetings, the school was nicknamed as “EWinS”, standing for “EUSpec Winter School”. The preparations for the school started in spring 2015 and in autumn they became rather intense with many skype calls between the local organizers and Hubert Ebert (action chair), Didier Sébilleau (co-chair), Amélie Juhin as well as other members of the school international committee. The ideas on the table were many and the uncertainties on practical aspects were even more. Let us introduce the context. “EWinS” is the first two-week school organized within the framework of EUSpec. “Being the first” is already a source of concerns. “Being the first” in a small town of 6600 inhabitants in the middle of west Slovenia becomes an epic quest. Fortunately, with the help of volunteers, long and difficult budget plans, creative accommodation and transportation plans, on Monday the 1st of February all trainees were attending the first lecture given by Maria N. Piancastelli. After the coffee break Lucia Reining explained the basis of electronic excitations under a theoretical point of view.


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Simulation of chemistry‐driven growth phenomena for metastable materials – SimGrow 2015


The controlled growth of thin films based on metastable materials by chemistry‐driven processes is of high technological importance for topics like semiconductor devices or optical coatings. Computational modelling of this inherently multiscale process is crucial for an atomistic understanding and enables a decoupling and separate optimization of the growth‐determining factors of non‐equilibrium materials. The challenge faced for modelling of these complex phenomena is the coverage of various length and time scales and the necessary close interaction with colleagues from the experimental sciences who are able to outline the most pressing open questions.

This was the starting point to initiate the SimGrow workshop.

Read the full workshop report here.

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Advanced thermoelectrics at nanoscale: from materials to devices

Scientific report on the “Advanced thermoelectrics at nanoscale: from materials to devices” workshop.
Paris, France
July 7th – July 10th 2015

View the full report here.


Thermoelectric nanomaterials, whose combination of thermal, electrical, and semiconducting properties allows them to convert heat into electricity, are expected to play an increasingly important role in meeting the energy challenge of the future. Major advances in this field strongly depend on our fundamental understanding of heat and charge carrier transport and on the ability of finding new strategies to design and fabricate high efficiency thermoelectric devices and circuits. Despite of the substantial advances in the description of thermal and electronic dynamics in bulk materials, the extension of transport bulk theory to nanostructures, is still under development. One of the main problems in modeling the nanostructures for thermoelectrics is the fact that they usually have complex compositions and structures. To these complex structures, usually, several external elements are added to improve either the thermoelectric properties and to become functional elements of devices and circuits. The final material is hence a quite complex object whose phononic and electronic structure is unknown. Continue reading Advanced thermoelectrics at nanoscale: from materials to devices