Organizers:   Thomas Frauenheim (University of Bremen)

Qiang Cui (University of Wisconsin, Madison, USA)

Bob Hamers, University of Wisconsin, Madison, USA)

Joel Pedersen, University of Wisconsin, Madison, USA)

Location:       University of Bremen, Germany,

12^th June until 16^th June 2017

1. Summary

The workshop “Tackling Complexity of the Nano/Bio Interface – Computational and Experimental Approaches” was held at the University of Bremen, Germany from June 12^th to 16^th 2017. In total, 72 participants from Belgium, Brazil, Finland, Ireland, Luxemburg, The Netherlands, Portugal, Slovenia, Spain, Sweden, Switzerland, Russia, France, Germany, UK and US attended the workshop.

The programme consisted of 28 invited lectures, one poster session presenting 27 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. Continue reading Scientific Report regarding the CECAM Workshop: “Tackling complexity of the nano/bio interface – computational and experimental approaches” →

The third Berlin edition of the “HoW exciting! Workshop on excitations in solids” was a very successful event. It took place in the Campus Adlershof of the Humboldt-Universität zu Berlin. The subject of the workshop, namely excitations in solids, is extremely up-to-date, attracting the attention of a vast interdisciplinary community. Technological applications based on excitations in solids are closely interconnected with the fundamental physical mechanisms ruling them. A deep understanding of such basic properties is therefore essential and makes the role of theory crucial in this respect. Assessing the state of the art of the theoretical approaches to address excited-state properties of materials and establishing their link with the most recent experimental observations were the main goals of this workshop, which can be considered successfully achieved. Continue reading Scientific report on “HoW exciting! Workshop on excitations in solids Humboldt-Universität zu Berlin”, Berlin, Germany August 3 – 11, 2016 →

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

Report

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.

In Honor of Walter Kohn

The Workshop included one special Lecture and one entire session in honor of Walter Kohn, Continue reading SCIENTIFIC REPORT ON THE “18TH INTERNATIONAL WORKSHOP ON COMPUTATIONAL PHYSICS AND MATERIALS SCIENCE: TOTAL ENERGY AND FORCE METHODS” →

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.

Read the full workshop report here.

Organizers:

Thomas Frauenheim (University of Bremen, Germany)

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,

10^th until 14^th of October 2016

1. Summary

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” →