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...

书目详细资料
Main Authors:	Marzari, Nicola, Ceder, Gerbrand, Morgan, Dane
其他作者:	Massachusetts Institute of Technology. Department of Materials Science and Engineering
格式:	Learning Object
语言:	en-US
出版:	2003
主题:	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
在线阅读:	http://hdl.handle.net/1721.1/35800

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