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3.320 Atomistic Computer Modeling of Materials, Spring 2003

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Author(s)
Marzari, Nicola
•
Ceder, Gerbrand
•
Morgan, Dane
Alternative Title
Atomistic Computer Modeling of Materials
Date Issued
June 2003
Abstract
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.
Subjects
atomistic computer simulations
Density-functional theory
total-energy pseudopotential method
Thermodynamic ensembles
Monte Carlo sampling
molecular dynamics simulations
Free energies
phase transitions
Coarse-graining approaches
mesoscale models
Computer simulation
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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