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.
3.320 will not be offered this semester. It will be available in the Spring semester, and will be instructed by B. Kozinsky.
Lecture occurs 11:00 AM to 12:30 PM on Mondays and Wednesdays in 8-205.
This class counts for a total of 12 credits.
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