Computational Modelling Group

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.