Thursday, September 21

Computational Materials Science

2:00 PM-4:00 PM

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
Lawrence Livermore National Laboratory, USA
Calvin J. Ribbens
Virginia Polytechnic Institute and State University, USA
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

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