3.320 Atomistic Computer Modeling of Materials, Spring 2003

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 quantita...

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Bibliographic Details
Main Authors: Marzari, Nicola, Ceder, Gerbrand, Morgan, Dane
Other Authors: Massachusetts Institute of Technology. Department of Materials Science and Engineering
Format: Learning Object
Language:en-US
Published: 2003
Subjects:
Online Access:http://hdl.handle.net/1721.1/35800
Description
Summary: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. Fluctuations and transport properties. Coarse-graining approaches and mesoscale models.