This course focuses in atom-scale modelling of materials using computational methods. Covered topics include electronic density functional theory, molecular dynamics, Metropolis Monte Carlo, and transition state theory. The course will cover fundamental theoretical aspects and hands-on application of the methods. It will include a short, open-ended, end-of-semester simulation project.
This course focuses in atom-scale modelling of materials using computational methods. Covered topics include electronic density functional theory, molecular dynamics, Metropolis Monte Carlo, and transition state theory. The course will cover fundamental theoretical aspects and hands-on application of the methods. It will include a short, open-ended, end-of-semester simulation project.
