3.320 Atomistic Computer Modeling of Materials
Theory and application of atomistic computer simulations to model, understand, and predict the properties of real materials. Energy models: from classical potentials to first-principles approaches. Density-functional theory and the total-energy pseudopotential method. Errors and accuracy of quantitative predictions. Thermodynamic ensembles: Monte Carlo sampling and molecular dynamics simulations. Free energies and phase transitions. Fluctations and transport properties. Coarse-graining approaches and mesoscale models.
This class counts for a total of 12 credits. This is a graduate-level class.
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