Achievement

Experimentalists increasingly embrace molecular-scale modeling either to explain phenomena observed in the laboratory or to narrow the parameter space for experimental investigations. Nevertheless, experimental graduate students rarely have the skills to perform such calculations. To address this shortfall, Prof. Richard Hennig presented a short course entitled "Atomistic Materials Simulations for Experimentalists." This hands-on module introduced some powerful, but relatively easy-to-use, atomistic simulation tools that can predict macroscopic properties of materials such as bandgaps, vibrational modes and reaction pathways. The module discussed three different simulation approaches: Molecular Dynamics with empirical potentials for finite temperature simulations of structural evolution, Quantum Chemistry for structural and electronic properties and reactions of molecular systems, and Density Functional Theory for structural and electronic properties of extended systems.