Scientific report regarding the CECAM Workshop: “Charge carrier dynamics in nanostructures: optoelectronic and photo-stimulated processes”

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,

9th until 13th 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”

Scientific report on the CECAM/Psi-K workshop on “Quantum-chemistry methods for materials science”

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

OrganizersIgor 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 08th to 10th 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”

Scientific report on the “Interface Morphology Prediction with Robust and Efficient Structure Search” (IMPRESS) Workshop

Interface Morphology Prediction with Robust and Efficient Structure Search (IMPRESS)

Aalto University, Finland, 7-9 June 2017

Organisers: Dr Milica Todorović (Aalto University, Finland), Dr Oliver T. Hofmann (Technical University of Graz, Austria), Prof. Patrick Rinke (Aalto University, Finland)

Funding: CECAM, Psi-K, NOMAD CoE, Aalto University CMMP doctoral network

Introduction

Determining or predicting the structure of organic ensembles on surfaces is a challenging problem that occupies basic science and engineering alike. Recently, novel machine-learning approaches have started to compete with more traditional, stochastic methods, such as basin hoping or simulated annealing. In IMPRESS, we took an interdisciplinary stance and brought together assorted experts to focus on the challenges of organic/inorganic interfaces: this is the first workshop to unite different electronic structure methods, structure search approaches and machine learning.

Continue reading Scientific report on the “Interface Morphology Prediction with Robust and Efficient Structure Search” (IMPRESS) Workshop

Psi-k Volker Heine Young Investigator Award 2018

“For research excellence in all fields involving electronic structure calculations”

Young computational science researchers are invited to put themselves forward for the Psi-k Volker Heine Young Investigator Award 2018.  The finalists will compete at a special session of the joint EPS Condensed Matter Division and German Physical Society (CMD/DPG) Spring Meeting in Berlin, during March 11-16, 2018.

The Volker Heine Award session will be part of the Symposium:
Frontiers of Electronic Structure Theory: Correlated Electron Materials

Purpose: The purpose of the Psi-k Volker Heine Young Investigator Award is to recognize an individual for her or his outstanding computational work in any type of condensed-matter, materials, or nanoscience research involving electronic structure calculations. In 2018 there will be one award of 2500 Euro and four runner-up prizes of 500 Euro each. The prize is sponsored by npj Computational Materials.

Regulations and Procedure:

1) Applicants may be of any nationality working anywhere in the world.

2) The applicant’s PhD certificate must not be dated more than 5 years before the first day of the joint CMD/DPG – EPS Conference (March 11, 2018). Those who have not yet completed a PhD can also apply.

3) Young investigators who wish to compete for the Psi-k Volker Heine Young Investigator Award 2018 must submit:

  • abstract (in the format of the abstracts for the conference)
  • two-page description making the case for her/his outstanding scientific contribution
  • extended CV (incl. list of publications and talks/posters)
  • evidence of satisfying the conditions of regulation (2) above.

These items must be submitted by email, as a pdf attachment, to the chairperson of Psi-k whose address is given below. It must be received not later than December 1, 2017. The abstract must also be submitted as a regular contribution to the CMD/DPG Conference.

4) The candidate must arrange for two confidential support letters to be sent directly by to the Psi-k chairperson (see below). These letters (sent by email) need to be received before December 1, 2017. One of the letters must certify that the candidate meets the requirements of regulations (2) above.

5) The Psi-k Trustees will select five finalists who will get an invitation to present their work at the CMD/DPG Conference (25 min. talk + 5 min. discussion). After these presentations, the award committee will select the award winner.

6) The award winner will receive her or his award of 2500 Euro and the four runner-up their prizes of 500 Euro each, together with a certificate, at a presentation on the Psi-k Scientific Get-Together during the conference.

Award Committee: The award committee will consist of selected invited speakers of the CMD/DPG Conference and three members of the Psi-k Trustees.

Risto Nieminen
Psi-k Chairman
[email protected]

Scientific report of the international workshop on ‘New challenges in Reduced Density Matrix Functional Theory: Symmetries, time-evolution and entanglement’

Group photo.
CECAM-HQ-EPFL, Lausanne, Switzerland, 26-29 September 2017

Organizers:  Carlos L. Benavides-Riveros (Martin-Luther Universität Halle-Wittenberg, Germany), E. K. U. Gross (Max Planck Institute of Microstructure Physics, Germany), Miguel A. L. Marques (Martin-Luther Universität Halle-Wittenberg, Germany), and Christian Schilling (University of Oxford, United Kingdom).

Sponsors:  CECAM, Psi-k and Max Planck Institute of Microstructure Physics.

Summary

This international workshop discussed and explored new aspects and challenges in Reduced Density Matrix Functional Theory (RDMFT). The main aim was to bring together leading experts in the field to address and carefully discuss open challenges in RDMFT such as implementations of 1-particle symmetries, extensions to open-shell atoms and molecules, time-evolution, temperature dependency and new insights about RDMFT from recent progress on the 1- and 2-body N-representability problems and density matrix renormalization group. The list of speakers was carefully chosen to include experts in various disciplines required for the accomplishment of the proposed scientific program. To maximize the success of the workshop, we asked all speakers to provide rather informal and interactive presentations. We also asked them to share their slides and other supplemental materials with all the participants in advance, allowing them to prepare the workshop accordingly. This ‘homework’ enabled not only fruitful and stimulating scientific discussions, but also more involved questions. Continue reading Scientific report of the international workshop on ‘New challenges in Reduced Density Matrix Functional Theory: Symmetries, time-evolution and entanglement’

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

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).

Group photo of the Workshop on “Understanding Quantum Phenomena with Path Integrals: from Chemical Systems to Quantum Fluids and Solids”, ICTP – Trieste, July 2017

 

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”

SCIENTIFIC REPORT ON THE PSI-K WORKSHOP: “ATOMIC SCALE MATERIALS MICROSCOPY: THEORY MEETS EXPERIMENT”

Psi-k workshop on
“Atomic scale materials microscopy: theory meets experiment”
National Railway Museum, York (UK)
26-28 June 2017

Summary:

Atomic scale materials characterization is now one of the major drivers of technological innovation in areas such as nanoelectronics, catalysis, medicine, clean energy generation and energy storage. This can in a large part be attributed to advances in electron and scanning probe microscopies, which are now able to provide atomically resolved structural, chemical and electronic characterization of a wide range of functional materials. However, the types of systems relevant to applications, which include surfaces, interfaces, nanocrystals and two-dimensional materials, are complex and interpreting experimental images and spectra is often extremely challenging. On the other hand, parallel advances in theoretical approaches means that theory can often offer invaluable guidance. These approaches include first principles methods for structure prediction, simulation of scanning probe and electron microscopy images, and prediction of various spectroscopic signatures (e.g. EELS and STS). Some of the most impressive examples of this kind of research in recent years have combined complementary theoretical and experimental approaches in a synergistic way to unravel the complex structure of materials. This type of integrated approach is increasingly being recognised as critical to advanced materials research and development by both industry and research funders.

It was in this context that the Psi-k workshop: “Atomic scale materials microscopy: theory meets experiment” was held between the 26th and 28th of June 2017 at the National Railway Museum in York (UK). The scientific focus was on the application and development of first principles methods that, in synergy with advanced microscopy techniques (e.g. TEM, EELS, STM, AFM), can help to unravel the structure and properties of materials at the atomic scale. Open to both experts and newcomers the aim was to provide a rounded overview of emerging methods and challenges in the field, and provide an opportunity for in-depth discussion and exchange of ideas. Continue reading SCIENTIFIC REPORT ON THE PSI-K WORKSHOP: “ATOMIC SCALE MATERIALS MICROSCOPY: THEORY MEETS EXPERIMENT”

Scientific Report regarding the CECAM Workshop: “Tackling complexity of the nano/bio interface – computational and experimental approaches”

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,

12th June until 16th 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 12th to 16th 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”

Scientific report on “HoW exciting! Workshop on excitations in solids Humboldt-Universität zu Berlin”, Berlin, Germany August 3 – 11, 2016

 

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

14th ETSF Young Researchers’ Meeting (Tarragona)

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)

Ab initio (from electronic structure) calculation of complex processes in materials