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Functional materials


From predictive modelling to machine learning as versatile tools for materials design

The scope of the proposed symposium is to offer a survey of the most advanced modelling approaches used to gain fundamental and practical insights into a wide range of functional materials for multiple technological applications (optoelectronics, energy, biomaterials). Special attention is devoted to the recent forefront applications of first-principles methods as well as machine-learning techniques, bearing in mind the fundamental principles of Physics and Chemistry. The atomic-level knowledge provided by the combination of high-performance computing and advanced computational methods pave the route for a rational approach, based on an accurate assessment of materials’ Chemistry and Physics, to the design of novel materials with properties tailored for specific applications in next-generation technologies.


Advanced computational methods in combination with huge progresses in computational machines have multiplied the predicting and support to experiments tools, becoming an unavoidable field in the European Community Materials Research. Indeed, theoretical characterization and simulations from either first- principles or empirical approaches are likely to provide important information complementary to experimental insights. 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.

This symposium will meet the challenge of assessing the role of chemical bonding in complex materials by employing as a theoretical endeavour, a survey of advanced computational approaches. The goal of these innovating methods is to investigate structural, dynamical, optical, magnetic and electronic localization properties of specific materials of interest for next-generation devices (optoelectronics, energy harvesting and storage, electronic, spin or heat transport, thermoelectricity, biomaterials) coping with the current need for a sustainable technology.

Those approaches range from atomic-level first-principles methods to tight-binding models and molecular dynamics (MD) simulations. In addition, we will consider methods such as 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 Materials 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, van der Waals heterostructures, organic molecules on metallic or oxide surfaces, molecular junctions, magnetic and spin cross-over molecules, self-assembled molecular networks, and biological molecules.

In summary, this symposium will provide a wide and unique state of the art overview on the most recent theoretical and numerical approaches used to predict, describe and characterize materials properties. It aims at having equilibrated contributions from important researchers in the community and young researchers 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-principles and semi-empirical methods
  • Molecular dynamics and Monte Carlo
  • Machine learning (Deep learning, Adaptive learning, )
  • High Performance Computing
  • QM/MM simulations
  • Graphene and 2D materials
  • Molecular electronics and spintronics, magnetism
  • Electronic transport and devices simulations, optical properties
  • Electron-phonon coupling, thermoelectricity
  • Metal/organic interfaces and frameworks
  • Biological molecules and mechanisms
  • Thermodynamics
  • Renewable energies and storage
  • Mass and heat transport
  • Surfaces and interfaces
  • Disordered, porous and hybrid organic-inorganic materials

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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
Guido ORIInstitut de Physique et Chimie des Matériaux de Strasbourg

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

Interdisciplinary Centre for Mathematical and Computational Modelling, ul. Tyniecka 15/17, 02-630 Warsaw, Poland
Yannick J. DAPPEService de Physique de l’Etat Condensé (SPEC – CNRS – CEA Saclay)

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