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).