PROJECTS and COMPUTERS SUPPORTED by EU FP7 SimPhoNy
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SIMULATION ALGORITHMS  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.
