2:00 PM-4:00 PM
Monticello
Computer simulations have long been a fundamental tool in materials science research. and there is considerable variety in models and in computational strategies employed. The speakers in this session present a sample of the different models and algorithms used in high-end computational materials science today. They will address several topics, including: (1) classical molecular dynamics simulations with interaction potentials derived from first principles calculations; (2) semiempirical investigations of semiconductor nanoparticles, with focus on their optical properties; (3) first principles molecular dynamics simulation applied to surfaces, nanodots and liquids; and (4) a full quantum mechanical approach to the description of currents and the interaction of matter/light in real materials.
Organizers: Giulia Galli