http://www.2dopt.eu/

                                       Rome, Italy, 18-19 December 2017

Organisers:

-Maurizia Palummo, Physics Department Tor Vergata University, Rome, Italy

-Giacomo Giorgi, Department of Civil & Environmental Engineering (DICA) University of Perugia, Italy

-Jeffrey Grossman, Materials Science Department MIT, Boston, USA

Funding:  Psi-K

Introduction

Isolating graphene for the first time in 2004, with its plethora of possible device⎯oriented appealing features, has paved the way towards the study of several new classes of layered two-dimensional (2D) materials.    In several opto-electronic applications such as those involving the solar-to energy conversion process, it is indeed extremely appealing to control the properties of well-understood 3D materials by reducing their dimensionality towards the 2D limit or, even better, to directly focus on naturally layered materials both free⎯standing and also coupled with other layered ones in order to boost the sunlight conversion efficiency. Moreover, stacked Van der Waals (vdW) heterostructures of 2D monolayers offer a unique playground to engineer the opto⎯electronic properties towards the realization of devices with different functionalities and with the availability of metallic, semiconducting, and insulating materials.  Due to their high surface to volume/ratio 2D⎯layered materials can harvest solar energy and generate electrons and holes, and they can also provide paths for the separation and diffusion of the photo-excited carriers. These are fundamental prerequisites for the realization of any photo⎯catalytic or photovoltaic cell.  The use of these emerging two-dimensional layered materials in technological applications presupposes a detailed knowledge of their chemical and physical properties. Theoretical methods and simulations play a fundamental role for the understanding and predicting these properties.  The goal of the workshop, collecting distinguished scientists in the field, has been to clarify the theoretical microscopic understanding of layered 2D Materials with a particular focus on applications in opto-electronics and solar⎯to⎯energy conversion.  An overview of the research at experimental level from experts in the field has also been given. Continue reading scientific report on the Psi-k workshop “2D layered materials for opto-electronics: a theoretical/computational perspective” →

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 →