Anharmonicity and thermal properties of solids

10-12 January 2018, Paris, Institut Henri Poincaré

Conference organizers
Francois Bottin (CEA-DIF, France)
Johann Bouchet (CEA-DIF, France)
Matthieu Verstraete (University of Liege, Belgium)
Olle Hellman (California Institute of Technology (Caltech, US)

The quantitative prediction of harmonic phonon frequencies and thermodynamical quantities is one of the great successes of atomistic electronic structure in the past 30 years. Reality is however more complex, and vibrations are never purely harmonic. The systematic calculation of all possible anharmonic processes is a daunting task. Anharmonicity influences many important phenomena such as thermal expansion and Fourier’s law or coherent phonon generation. Heat transport is a central pillar of solid state physics and engineering, and influences many devices and properties. Both low and high conductivity materials have their uses, but historically its control has proved elusive. Simple mechanistic (grind it up) or back of the envelope (make it heavy) models reached their limits years ago. But only in the past 10-15 years a full chemically specific and atomistic prediction of lattice thermal properties has become possible. The field has blossomed at the crossroads of Chemistry, Physics, Engineerings (Energy, Mechanical, Electronic etc…), and benefi tted from a positive feedback loop
through re fined experiments and novel theories.

The aim of this workshop is to bring together cutting edge researchers in the numerical simulation and experimental determination of anharmonic phonon dynamics, and related properties (transport, ultrafast, electrons), to foster new approaches, new ideas, and give the field a decisive kick forward. We anticipate intense discussions and hotly contested debate about
where to go from here, as the terrain is wide open.

Read the full report here.

International Workshop on Ab initio Description of Iron and Steel: Mechanical Properties (ADIS2016)

The series of ADIS workshops is inspired by the impressive variety of competing mechanisms on the microscopic/atomic scale, which determine the performance of engineering materials such as steels. Accordingly, the main scope of the workshops is a thorough and detailed discussion of this behavior, in order to understand the underlying physics and to contribute to a further systematic improvement of the materials. We are convinced that a truly predictive approach to materials modeling needs to be based on a fundamental ab initio level, rooted in the laws of nature rather than empiricism. This is also the driving force for the collaborative research centre SFB761 Steel ab initio, which is devoted to a quantum-mechanically guided design in high- and medium-Mn steels and funding this workshop. We are grateful that the importance of this development is further recognized by the Psi-k Charity, which is financially supporting ADIS2016. Continue reading International Workshop on Ab initio Description of Iron and Steel: Mechanical Properties (ADIS2016)

scientific report on the Psi-k workshop “2D layered materials for opto-electronics: a theoretical/computational perspective”

 

   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”

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’

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