Thursday, September 21

MS14
Computational Materials Science

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.

2:00-2:25 Atomistic Simulations of Fracture Based on Ab-initio Calculations of Lattice Stability

Diana Farkas, Virginia Polytechnic Institute and State University, USA

2:30-2:55 Pseudopotential Calculations of Semiconductor Nanostructures

Andrew Williamson, Lawrence Livermore National Laboratory, USA

3:00-3:25 Materials Properties from Ab-Initio Molecular Dynamics

Giulia Galli, Organizer

3:30-3:55 Transport in Nanostructures from First-principles

Massimiliano Di Ventra, Vanderbilt University, USA