PROJECTS and COMPUTERS SUPPORTED
by EU FP7 SimPhoNy
- Molecular Dynamics
Solve Newton's equations with appropriate potentials. Mimic all experimental process such as heating, cooling, applying pressure. REAL dynamics, real processes. Finite temperatures much harder than T=0. Deterministic, although at finite temperatures randomness in selection of initial thermalization.
- Simulated Annealing (Metropolis Monte Carlo)
Find equilibrium states efficiently and reliably. Does not follow true developments in time. Easier to do at finite temperatures. Stochastic, working within ensemble.
- Density Functional Theory
Approximate solution of Schroedinger equation - some details from an uncergraduate project by Michael Nagli.