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Searched for: "3.320" Subjects offered any term 1 subject found.
3.320 Atomistic Computer Modeling of Materials
(
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Prereq: 3.022, 3.20, 3.23, or permission of instructor
Units: 3-0-9
Lecture: TR2.30-4 (4-261)
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.
R. Gomez-Bombarelli
No textbook information available
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