Session: Computational Materials, Physics and Chemistry, Artificial Intelligence, and Modeling
• Computational modeling of materials properties and phenomena
• First-principle calculations, Density-functional theory
• Atomic and molecular-scale simulations: Monte Carlo and Molecular Dynamics techniques
• Semi-empirical: tight-binding, ab-initio methods and embedded-atom methods
• Other modeling techniques using macroscopic input: FE-methods.
• Electronic, magnetic, dynamical, transport, mechanical, growth, formation process and thermo-dynamical properties of nanoscale systems and materials.
• Structure-property relationships for new materials in conjunction with data informatics,
• Novel capabilities of computational tools, technical software and shareware, or cyberinfrastructures.
• Application and development of existing and emerging theoretical and simulation approaches for the study of materials in their entirety (organic and inorganic).