Characterization, Simulation and Artificial Intelligence
FAdvanced interoperability in atomistic simulations of materials
State-of-the-art atomistic simulation tools are a blend of different interoperating softwares, with level of theory that they do not provide individually. The objective of this symposium is to provide a platform to discuss recent developments in the field and their applications in materials science.
Scope:
Computer simulation methods provide powerful tools for analysis, prediction, and design of materials. In recent years, an important trend in the simulation field is a change of paradigm in which, instead of a monolithic computer code that provides a certain (limited) variety of tools and techniques, the users rely on a combination of different tools, each one specializing on a particular feature, and design workflows to solve more complex problems combining these tools. This modular approach provides more flexible ways to incorporate new theoretical developments into existing computational workflows, but also enables efficient code interoperability that is much needed for high-throughput computational studies for materials properties screening, optimization, and design. The advent of AI and Machine Learning techniques is not alien to this type of developments: AI benefits from the new data provided by these advanced computational schemes, and, at the same time, ML models can be straightforwardly integrated into the workflow machinery.
In this perspective, the symposium will focus on the recent developments of atomistic theories and their software implementation to study properties of advanced materials. Particular emphasis will be made on synergistic investigations involving experimental, materials informatics, and computational approaches, which can provide the fundamental understanding of these materials as well as new insights necessary to guide and accelerate the search for materials with targeted functionalities.
The symposium will be a unique opportunity to bring together computational researchers from various communities (physicists, chemists, engineers, computational and materials informatics scientists) who could pave the way to a new generation of functional materials.
Hot topics to be covered by the symposium:
- Construction of phase diagrams & search for new phases
- Excited states
- Second principles calculations
- Electron-phonon and phonon-phonon coupling
- Temperature-dependent properties
- Disordered crystals
- Superconductivity, magnetic interactions and magnetic materials
- Strongly-correlated electrons
- Topological effects (for electrons & phonons)
- High-throughput simulations, machine learning and structure/property databases
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Department of Control Engineering, Karlovo Náměstí, 13, 121 35, Prague 2, Czech Republic
cammaant@fel.cvut.czEdificio CINN, Av. de la Vega 4-6, El Entrego 33940, Asturias, Spain
mpruneda@csic.es1130 rue de la piscine, Saint Martin d'Hères, Grenoble, France
roberta.poloni@grenoble-inp.fr