Atomistic Computer Modeling of Materials (SMA 5107)
3.320 · Materials Science and Engineering · Graduate · Spring 2005
Prof. Gerbrand Ceder, Prof. Nicola Marzari
<p>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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Prof. Gerbrand Ceder, Prof. Nicola Marzari. 3.320 Atomistic Computer Modeling of Materials (SMA 5107). Spring 2005. Massachusetts Institute of Technology: MIT OpenCourseWare, https://ocw.mit.edu. License: CC BY-NC-SA 4.0.
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