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3.320 Atomistic Computer Modeling of Materials, Spring 2005

This course uses the theory and application of atomistic computer simulations to model, understand, and predict the properties of real materials. Specific topics include: 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 energy and phase transitions; fluctuations and transport properties; and coarse-graining approaches and mesoscale models. The course employs case studies from industrial applications of advanced materials to nanotechnology. Several laboratories will give students direct experience with simulations of classical force fields, electronic-structure approaches, molecular dynamics, and Monte Carlo.

Note: Lecture 4, 10, 16, 22 were lab sessions. No video is available.

This course was also taught as part of the Singapore-MIT Alliance (SMA) programme as course number SMA 5107 (Atomistic Computer Modeling of Materials).

Addeddate: 2009-05-18 17:18:11

Color: color

Identifier: MIT3.320S2005

Sound: sound

Year: 2005

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ITEM TILE

MPEG4

153.4M

Lecture 01: Introduction and Case Studies

173.4M

Lecture 13: Molecular Dynamics I

170.0M

Lecture 14: Molecular Dynamics II

169.8M

Lecture 15: Molecular Dynamics III: First Principles

154.8M

Lecture 17: Monte Carlo Simulations: Application to Lattice Models, Sampling Errors, Metastability

156.7M

Lecture 18: Monte Carlo Simulation II and Free Energies

159.6M

Lecture 19: Free Energies and Physical Coarse-Graining

166.1M

Lecture 20: Model Hamiltonions

164.5M

Lecture 22: Ab-Initio Thermodynamics and Structure Prediction

147.2M

Lecture 23: Accelerated Molecular Dynamics, Kinetic Monte Carlo, and Inhomogeneous Spatial Coarse Graining

128.6M

Lecture 25: Case Studies: High Pressure; Conclusions

159.9M

Lecture 02: Potentials, Supercells, Relaxation, Methodology

170.8M

Lecture 03: Potentials 2: Potentials for Organic Materials and Oxides; It's a Quantum World!

166.0M

Lecture 05: First Principles Energy Methods: The Many-Body Problem

170.4M

Lecture 06: First Principles Energy Methods: Hartree-Fock and DFT

164.2M

Lecture 07: Technical Aspects of Density Functional Theory

166.4M

Lecture 08: Case Studies of DFT

171.1M

Lecture 09: Advanced DFT: Success and Failure; DFT Applications and Performance

152.3M

Lecture 11: Finite Temperature: Review of Stat Mech and Thermodynamics; Excitations in Materials and How to Sample Them

234.8M

Lecture 01: Introduction and Case Studies

265.9M

Lecture 13: Molecular Dynamics I

234.3M

Lecture 14: Molecular Dynamics II

214.2M

Lecture 15: Molecular Dynamics III: First Principles

192.5M

Lecture 17: Monte Carlo Simulations: Application to Lattice Models, Sampling Errors, Metastability

217.2M

Lecture 18: Monte Carlo Simulation II and Free Energies

221.4M

Lecture 19: Free Energies and Physical Coarse-Graining

216.0M

Lecture 20: Model Hamiltonions

269.7M

Lecture 22: Ab-Initio Thermodynamics and Structure Prediction

201.5M

Lecture 23: Accelerated Molecular Dynamics, Kinetic Monte Carlo, and Inhomogeneous Spatial Coarse Graining

146.1M

Lecture 25: Case Studies: High Pressure; Conclusions

211.8M

Lecture 02: Potentials, Supercells, Relaxation, Methodology

244.1M

Lecture 03: Potentials 2: Potentials for Organic Materials and Oxides; It's a Quantum World!

195.9M

Lecture 05: First Principles Energy Methods: The Many-Body Problem

296.1M

Lecture 06: First Principles Energy Methods: Hartree-Fock and DFT

227.4M

Lecture 07: Technical Aspects of Density Functional Theory

221.2M

Lecture 08: Case Studies of DFT

221.2M

Lecture 09: Advanced DFT: Success and Failure; DFT Applications and Performance

207.7M

Lecture 11: Finite Temperature: Review of Stat Mech and Thermodynamics; Excitations in Materials and How to Sample Them

118.0M

Lecture 01: Introduction and Case Studies

152.5M

Lecture 13: Molecular Dynamics I

149.6M

Lecture 14: Molecular Dynamics II

149.4M

Lecture 15: Molecular Dynamics III: First Principles

136.1M

Lecture 17: Monte Carlo Simulations: Application to Lattice Models, Sampling Errors, Metastability

137.9M

Lecture 18: Monte Carlo Simulation II and Free Energies

140.4M

Lecture 19: Free Energies and Physical Coarse-Graining

146.1M

Lecture 20: Model Hamiltonions

144.6M

Lecture 22: Ab-Initio Thermodynamics and Structure Prediction

129.5M

Lecture 23: Accelerated Molecular Dynamics, Kinetic Monte Carlo, and Inhomogeneous Spatial Coarse Graining

113.0M

Lecture 25: Case Studies: High Pressure; Conclusions

140.6M

Lecture 02: Potentials, Supercells, Relaxation, Methodology

131.2M

Lecture 03: Potentials 2: Potentials for Organic Materials and Oxides; It's a Quantum World!

146.0M

Lecture 05: First Principles Energy Methods: The Many-Body Problem

149.9M

Lecture 06: First Principles Energy Methods: Hartree-Fock and DFT

144.4M

Lecture 07: Technical Aspects of Density Functional Theory

146.3M

Lecture 08: Case Studies of DFT

150.4M

Lecture 09: Advanced DFT: Success and Failure; DFT Applications and Performance

133.8M

Lecture 11: Finite Temperature: Review of Stat Mech and Thermodynamics; Excitations in Materials and How to Sample Them

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