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MODELLING

J

Theory and simulation in physics for materials applications

The recent experimental and technological advances have allowed for a better description of materials physical properties implying multiple technological applications. However, those advances also open multiple questions that require theoretical interpretations. The goal of the present symposium is to present to European Materials Community the most recent advances in theoretical and simulation methods to characterize materials.

Scope:

Theory and simulations in Physics represent nowadays an important contribution to the European Materials Research. Indeed, theoretical characterization from either first principles or approaches that are more empirical are likely to provide important information in parallel to the experimental determinations. In that respect, the scope of this symposium aims at exploring the wide range of theoretical methods developed in the recent years. An important part will be devoted to theoretical and numerical developments to overcome nowadays-physical challenges. Those approaches range from atomic level and first principles methods to mesoscopic physics through tight-binding models and molecular dynamics simulations. In addition, we will consider Quantum Monte-Carlo or hybrid QM/MM methods for larger or biological systems. In parallel, machine-learning algorithms for material screening would give a nice opening on future methodological perspectives in Material Science. Regarding the physical properties, the symposium will focus on standard material properties like structure, electronics, optics or magnetism, thermodynamics, but also on more specific aspects like electronic, spin or heat transport, thermoelectricity, renewable energies and energy harvesting and storage, electron-phonon coupling, mass transport, phonon dynamics. Another important part of the symposium should be devoted obviously to applications in Material Science. Hence, another goal of the symposium is to present a general overview of theory and simulation contribution in the field. For example, we will consider applications in nanosciences and nanostructure materials, bulk, surfaces and interfaces, disordered and low-dimensional materials including graphene and bi-dimensional materials, organic molecules on metallic or oxide surfaces, magnetic and spin cross-over molecules, self-assembled molecular networks, and biological molecules. Applications for future electronics also play an important role in the material community. Therefore, the symposium will be opened to nanoelectronics and molecular electronics and spintronics. In summary, this symposium will provide a wide and unique state of the art overview on the theoretical methods used to describe and characterize materials properties. It aims at having equilibrated contributions from important researchers in the community and young researcher to favor discussions and exchange, and draw some perspectives on the next challenges in the field.

Hot topics to be covered by the symposium:

  • methods and developments in first principle and semi-empirical methods
  • graphene and 2D materials
  • molecular electronics and spintronics, magnetism
  • electronic transport and devices simulations, optical properties
  • electron-phonon coupling, thermoelectricity
  • metal/organic interfaces and framework
  • biological molecules and QM/MM simulations
  • thermodynamics
  • renewable energies and storage
  • mass and heat transport
  • surfaces and interfaces
  • disordered and hybrid organic-inorganic materials

Scientific committee:

  • Tim Frolov, Lawrence Livermore National Laboratory, USA
  • Giorgos Evangelakis, University of Ioannina, Greece
  • Mebarek Alouani, IPCMS, Strasbourg University, France
  • Xavier Blase, Neel Institute, Grenoble, France
  • Daniele Passerone, Empa, Switzerland
  • Hélène Zapolsky, Group of Material Physics, University of Rouen Normandy, France

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Symposium organizers
Elena LEVCHENKOUniversity of Newcastle

School of Mathematical and Physical Sciences, Faculty of Science, University Drive, Callaghan NSW 2308 Australia

Elena.Levchenko@newcastle.edu.au
Guido ORIInstitut de Physique et Chimie des Matériaux de Strasbourg

IPCMS, CNRS - University of Strasbourg, 23 Rue du Loess, F-67034 Strasbourg, France

guido.ori@ipcms.unistra.fr
Yannick J. DAPPEService de Physique de l’Etat Condensé (SPEC – CNRS – CEA Saclay)

Bât. 771 Orme des Merisiers F-91191 Gif-sur-Yvette, France

yannick.dappe@cea.fr