Organizers:   Thomas Frauenheim (University of Bremen, Germany)

Oleg Prezhdo (University of Southern California, Los Angeles, US)

Christoph Lienau (University of Oldenburg, Germany)

Chiyung Yam (Computational Science Research Center, Beijing, China)

Location:       University of Bremen, Germany,

9^th until 13^th of October 2017

1. State-of-the-Art Summary

Advances of time-resolved experimental techniques, needed for a detailed understanding of charge carrier dynamics as they occur in real time, require matching progress in theoretical approaches. Applications to novel, emerging nanoscale materials, which ultimately lead to faster, more efficient and miniaturized devices, pose multiple theoretical challenges. Modeling time-resolved experimental data becomes a major goal of a theorist.

The proposed workshop became a forum to brainstorm ideas about solutions to important computational problems, and identify new directions for time-dependant electronic structure method development and challenging applications. In this way, we have been able to create an exchange mechanism to unite a core of developers in an interactive environment, in order to initiate design of a new generation software tools for quantum modelling of realistic complex systems and nanostructures in electronic ground and excited states. The delivery of this technology to a broad community will facilitate breakthroughs on high-impact materials science problems.
Continue reading Scientific report regarding the CECAM Workshop: “Charge carrier dynamics in nanostructures: optoelectronic and photo-stimulated processes” →

CECAM-HQ-EPFL, Lausanne, Switzerland, 08-10 November 2017

Organizers:  Igor Ying Zhang and Matthias Scheffler (Fritz Haber Institute of the Max Planck Society (FHI), Berlin, Germany).

Sponsors:  CECAM, Psi-k and Fritz Haber Institute of the Max Planck Society (FHI), Berlin, Germany.

Summary

The workshop “Quantum-chemistry methods for materials science” was held at Lausanne, Switzerland from Nov 08^th to 10^th 2017. In total, 22 participants from Europe, USA, and China attended the workshop. The workshop stimulated an interdisciplinary exchange of ideas and knowledge about the development of advanced electronic-structure methods transferring from chemistry, solid-state physics, and materials science.
Continue reading Scientific report on the CECAM/Psi-K workshop on “Quantum-chemistry methods for materials science” →

Location: Abdus Salam International Centre for Theoretical Physics, Trieste (Italy), 3-7 July 2017

Organizers:  David M. Ceperley (University of Illinois at Urbana-Champaign); Michele Ceriotti (Ecole Polytechnique Fédérale de Lausanne); Thomas E. Markland (Stanford University).

Local Organizers: Ali Hassanali (The Abdus Salam International Centre for Theoretical Physics); Sebastiano Pilati (University of Padova).

Summary

The main goal of this interdisciplinary workshop was to gather together physicists and chemists who employ computer-simulation methods based on path integrals to investigate different systems, ranging from chemical and biochemical compounds, to quantum fluids/solids, to ultracold gases. This event allowed a broad community of researchers to create a platform for exchanging knowledge and know-how on path-integral technology and on other approaches to the combined quantum simulation of electrons and nuclei. Furthermore, speakers had the opportunity to showcase the most recent applications to various intriguing quantum phenomena, including, e.g., isotope effects in aqueous systems, quantum fluctuations in enzyme catalysis, quantum phase transitions due to strong correlations, and tunnelling phenomena in molecular systems and in adiabatic quantum computers (alias quantum annealers), thus creating a new bridge between quantum chemistry and quantum computing.

This event took place at the ICTP Adriatico Guesthouse, in a warm and sunny Trieste, allowing participants to enjoy the view of the Adriatic sea and the Miramare park. The format included 24 (long) oral presentations given by invited speakers, 7 short talks selected from contributed abstracts, 21 flash presentations (meant to advertise the content of a poster), and a total of 24 poster presentations. The workshop was attended by a total of 80 participants (including directors and speakers) from 29 countries.

This event has been sponsored by ICTP and by the Psi-k Network.

Continue reading SCIENTIFIC REPORT ON THE WORKSHOP ON “UNDERSTANDING QUANTUM PHENOMENA WITH PATH INTEGRALS: FROM CHEMICAL SYSTEMS TO QUANTUM FLUIDS AND SOLIDS” →

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” →