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Atomistic Computer Modeling of Materials (SMA 5107)

Massachusetts Institute of TechnologyUnited States3.320
Free, no sign-up neededSpring 2005English
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This course uses the theory and application of atomistic computer simulations to model, understand, and predict the properties of real materials. Specific topics include: 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 energy and phase transitions; fluctuations and…

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