Seminar 21st January 2010 4 p.m. 27/2003
Embedding quantum mechanical calculations within classical molecular dynamics simulations for metallic systems
Dr Jacek Dziedzic
School of Chemistry
- Complex Systems, Flight simulation, Materials, Metals, Molecular Dynamics, Optimisation, Semiconductors, Structural dynamics
- Chris-Kriton Skylaris
A talk on the development of methods for embedding quantum mechanical calculations within molecular dynamics simulations with classical force fields for metallic systems. Examples of application in problems involving metallic nanostructures will be provided.