3.320 Atomistic Computer Modeling of Materials, Spring 2003

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:
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
Online Access:http://hdl.handle.net/1721.1/35800

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