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 be offered this semester (Fall 2018). It is instructed by R. Gomez-Bombarelli.
Lecture occurs 2:30 PM to 4:00 PM on Tuesdays and Thursdays in 4-261.
This class counts for a total of 12 credits.
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