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OUTLINE


PROJECTS and COMPUTERS SUPPORTED
by EU FP7 SimPhoNy
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  • SIMULATION ALGORITHMS
    1. 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.
    2. 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.
    3. Density Functional Theory
      Approximate solution of Schroedinger equation - some details from an uncergraduate project by Michael Nagli.