Computer-aided materials modelling: fundamental and applied insights merging physics and chemistry viewpoints at the atomic-scale

The scope of the present symposium is to offer a survey of the most advanced modelling approaches exploited to gain fundamental and practical insights for 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 (static and molecular dynamics) as well as machine-learning techniques. 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 tailored properties for specific applications in next-generation technologies.

Scope:

High-performance computing and advanced computational methods can offer nowadays an important contribution to the European Community 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.

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 and electronic localization properties of specific materials of interest for next-generation devices (optoelectronics, energy harvesting and storage, 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 materials 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, organic molecules on metallic or oxide surfaces, 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 theoretical methods used to 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
• machine 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