In 2017, the ETSF Young Researchers’ Meeting made its way to Tarragona, Spain for the first time. Sunny weather, great food, a beautiful old city and the kind hosts at the Catalan Institute for Chemical Research (ICIQ) provided a fantastic setting for a week of science that will stay in our memory.
The Young Researchers’ Meeting (YRM) of the European Theoretical Spectroscopy Facility (ETSF) is a workshop organised by young researchers for young researchers. Every year, postdocs, PhD students and Master students gather from all over Europe to discuss problems and recent advances in theoretical and computational methods for the study of the electronic and optical properties of materials. The YRM is where you can present your work in progress, float new ideas, and learn from others at your own level – both scientifically and personally. Talks at the YRM are 25 minutes, which gives you enough time to introduce your topic, what you did and, crucially, how you did it. Each session starts with an introductory keynote that provides an overview of the field, introduces the theoretical framework and points out open questions. Continue reading 14th ETSF Young Researchers’ Meeting (Tarragona)→
18th Total Energy Workshop, ICTP, Trieste (Italy), 12-14 January 2017
The “Total Energy” Workshop is held traditionally in Trieste every two years, since 1987. It is devoted to recent advances in computational condensed matter physics and materials science, based on realistic calculations of the electronic structure of complex systems. It has become one of the most popular regular events of the international ab-initio electronic-structure community. The 2017 edition confirmed this tradition, with a large number of participants, lively discussions and, furthermore, with an impressive number of contributed posters. Overview, speakers list, program with the relevant material (Conference Book, abstracts, list of attendees, …) are available on the web page: http://indico.ictp.it/event/7948/overview
The Workshop involved 225 attendees, including Directors, Scientific Committee members, speakers, and selected participants.
Following the tradition of the previous meetings of the series, the Workshop has been structured in thematic sessions with oral presentations by invitation only. The aim was to gather speakers presenting current topics of research of broad interest as well as future research directions for the electronic structure community. The chairpersons introduced each session with a short overview (about 5 min) to set the subject and point out open problems. The introductions were very useful, especially for those people working on other subjects. In addition, large space was devoted to discussion. This format has been greatly appreciated and contributed to create, most noteworthy, a lively atmosphere.
Selected contributions from participants have been solicited as posters. The large number of selected posters (140) has been a testament of the enthusiastic and active participation of the attendees. Consequently, two large poster sessions have been organized.
Daresbury Laboratory was pleased to welcome 40 scientists to the “Questaal Hands-On Course” which took place over four days between May 16th and 19th. The Questaal software suite features the first all-electron GW code and the first implementation of the quasiparticle-self-consistent GW method, which is significantly more accurate and reliable than conventional density-functional methods. The focus of the course was to introduce these advanced methods to researchers already familiar with electronic structure calculations and to teach them the practical details needed to perform such calculations for materials and systems relevant to their individual research areas.
High-throughput computing (HTC) is emerging as an effective methodology in computational materials science for the discovery of novel materials and the optimisation of selected properties. Its adoption is spreading rapidly at the point that HTC is becoming an essential tool for computational materials scientists.
The aim of the tutorial was to introduce young researchers and more experienced practitioners to HTC, with hands-on tutorials based on the open-source high-throughput platform AiiDA (http://www.aiida.net), complemented by four invited keynote talks to overview the diverse application fields of HTC.
Herewith we solicit for proposals for activities in the field of electronic-structure theory and calculations to be held between March 1, 2018 and March 1, 2019, to be partially funded by the Psi-k Network and Charity.
Submission of Proposals:
The deadline for the proposals is Friday, October 13, 2017.
The applications should be submitted on-line using the link
The types of activities that can be sponsored include workshops, small conferences, hands-on tutorials, summer schools and graduate-level university courses. The latter should be given by experienced teachers and be open to students from different universities.
High-throughput computing (HTC) is emerging as an effective methodology in computational materials science for the discovery of novel materials. Its adoption is spreading rapidly at the point that HTC is becoming an essential tool for computational materials scientists.
The aim of the tutorial was to introduce young researchers to HTC, with hands-on tutorials based on the open-source high-throughput platform AiiDA (http://www.aiida.net), complemented by three invited highlight talks to underscore the diverse application fields of HTC.
We are sad to report the passing of Ove Jepsen, who died suddently on January 4th at age 73.
Ove was was an internationally recognized pioneer of electronic-structure calculations. From 1979 until beyond his retirement in 2011 he worked at the Max-Planck Institute for Solid-State Research in Stuttgart where he contributed significantly to the friendly, international atmosphere, had many collaborations across departments, and was highly respected.
Oleg Prezhdo (University of Southern California, L. A., US)
Sheng Meng (Institute of Physics, CAS Beijing, China)
Johannes Lischner (Imperial College London, UK)
Location: University of Bremen, Germany,
10th until 14th of October 2016
There is enormous interest in understanding and controlling photo-induced charge transfer and chemical reactions for energy storage. These can be due either to water splitting and carbon dioxide reduction or by electron-hole pair separation at hybrid chromophore- or hybrid polymer-solid interfaces in photovoltaic devices, stimulating an increasing number of experimental and theoretical studies. Computational atomistic studies of experimental realistic setups require models that include an inorganic semiconductor nanostructure, acting as a catalyst and organic molecules in solvents. In photovoltaic applications, e.g. one has to consider multi-component systems, involving several chromophores tuned to absorb different wavelengths of light, an acceptor that removes an electron from the chromophores and creates separated electron-hole pairs, as well as electron and hole conducting media. Such models already may involve hundreds to thousands of atoms, extending far beyond the limits of any ab initio calculations. Furthermore, the non-equilibrium processes involved in the photo-induced charge separation and transport require explicit time domain modelling. Relevant processes occur on ultrafast time-scales and in most cases cannot be described by rate expressions. Charge separation, Auger-type energy exchange between electrons and holes, generation of additional charges by Auger mechanisms, energy losses to heat due to charge-phonon interactions, charge and energy transfer, and electron-hole recombination occur in parallel and competition requiring significant efforts in method development and clarification of multiple conceptual problems. Continue reading Scientific Report regarding the CECAM Workshop: “Computational insight into photo-induced processes at interfaces”→
Ab initio (from electronic structure) calculation of complex processes in materials