3.320 Atomistic Computer Modeling of Materials, Spring 2003

Marzari, Nicola; Ceder, Gerbrand; Morgan, Dane

Author(s)

Marzari, Nicola; Ceder, Gerbrand; Morgan, Dane

Download3-320Spring-2003/OcwWeb/Materials-Science-and-Engineering/3-320Atomistic-Computer-Modeling-of-MaterialsSpring2003/CourseHome/index.htm (14.25Kb)

Alternative title

Atomistic Computer Modeling of Materials

Terms of use

Usage Restrictions: This site (c) Massachusetts Institute of Technology 2003. Content within individual courses is (c) by the individual authors unless otherwise noted. The Massachusetts Institute of Technology is providing this Work (as defined below) under the terms of this Creative Commons public license ("CCPL" or "license"). The Work is protected by copyright and/or other applicable law. Any use of the work other than as authorized under this license is prohibited. By exercising any of the rights to the Work provided here, You (as defined below) accept and agree to be bound by the terms of this license. The Licensor, the Massachusetts Institute of Technology, grants You the rights contained here in consideration of Your acceptance of such terms and conditions.

Metadata

Show full item record

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

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

Collections

Materials Science and Engineering (3) - Archived