Atomistic Computer Modeling of Materials (SMA 5107)

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. This course was also taught as part of the [Singapore-MIT Alliance](http://web.mit.edu/sma/) (SMA) programme as course number SMA 5107 (Atomistic Computer Modeling of Materials). Acknowledgements ---------------- Support for this course has come from the [National Science Foundation's Division of Materials Research](http://www.nsf.gov/div/index.jsp?div=DMR) (grant DMR-0304019) and from the [Singapore-MIT Alliance](http://web.mit.edu/sma/).

• Lecture 1: Introduction and Case Studies
• Lecture 2: Potentials, Supercells, Relaxation, Methodology
• Lecture 3: Potentials 2
• Lecture 5: First Principles Energy Methods
• Lecture 6: First Principles Energy Methods
• Lecture 7: Technical Aspects of Density Functional Theory
• Lecture 8: Case Studies of DFT
• Lecture 9: Advanced DFT - Success and Failure
• Lecture 11: Finite Temperature
• Lecture 13: Molecular Dynamics I
• Lecture 14: Molecular Dynamics II
• Lecture 15: Molecular Dynamics III: First Principles
• Lecture 17: Monte Carlo Simulations
• Lecture 18: Monte Carlo Simulation II
• Lecture 19: Free Energies and Physical Coarse-Graining
• Lecture 20: Model Hamiltonions
• Lecture 22: Ab-Initio Thermodynamics and Structure Prediction
• Lecture 23: Accelerated Molecular Dynamics
• Lecture 25: Case Studies - High Pressure