3.320 Atomistic Computer Modeling of Materials, Spring 2003

Marzari, Nicola; Ceder, Gerbrand; Morgan, Dane

Author(s)

Marzari, Nicola; Ceder, Gerbrand; Morgan, Dane

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Alternative title

Atomistic Computer Modeling of Materials

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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.

Date issued

2003-06

URI

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

Department

Massachusetts Institute of Technology. Department of Materials Science and Engineering

Other identifiers

3.320-Spring2003

local: 3.320

local: IMSCP-MD5-431f75690159026fdd08d71eb2337fdb

Keywords

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

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MIT OCW Archived Courses