Advanced computational methods for materials design

This symposium focuses on the most advanced computational methods to determine physical and chemical properties of materials, from fundamental aspects to technological applications into a wide range of functional materials (solids, amorphous, 2D materials, molecules), and the processes of interest for next generation technologies.

Scope:

Advanced computational methods have become of paramount importance to determine the fundamental physical and chemical properties of materials. These methods not only support and help to interpret experimental determinations, but also are able nowadays to predict materials properties as well as new classes of materials. With the rise of modern technologies, highly developed methods from first-principles or empirical approaches to machine learning have become powerful tools to enhance material research in the European Community. Hence, providing a very recent state of the art on the most advanced computational methods is the aim of this symposium, as a fundamental part of research and development for the European Material Research.
In that respect, the symposium will focus on theoretical and numerical developments to explore physical and chemical properties of materials, from fundamental aspects to technological applications into a wide range of functional materials. This includes solids, amorphous, surfaces, interfaces, low dimensional and 2D materials, van der Waals heterostructures, organic and inorganic molecules, molecular networks, hybrid materials and also macromolecules, proteins and biological matter. The fundamental properties to be explored range from structural, dynamical and vibrational properties, to electronics, optics, magnetism, and transport with potential interest and application for future technologies and industrial processes, within the frame of a future sustainable world (for example, applications for energy storage and harvesting, low consumption electronic devices, etc.).
These developments comprise modern atomic-level first-principles methods and tight-binding models or very efficient molecular dynamics (MD) simulations. In addition, methods such as quantum Monte-Carlo, genetic algorithms or hybrid QM/MM methods for larger or biological systems are of particular interest. Machine-learning algorithms and artificial intelligence approaches for material exploration and characterization will also have an important place in this symposium.

Hot topics to be covered by the symposium:

• Methods and developments in first-principles and semi-empirical methods
• Molecular dynamics and Monte Carlo
• Genetic algorithms
• Machine learning (Deep learning, Adaptive learning)
• High Performance Computing
• QM/MM simulations
• Graphene, 2D materials and van der Waals heterostructures
• Molecular electronics and spintronics
• Electronic transport and devices simulations, optical properties
• Electron-phonon coupling, charge density waves, thermoelectricity
• Metal/organic interfaces and frameworks
• Biological molecules and mechanisms
• Renewable energies and storage
• Mass and heat transport