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 (SMA) programme as course number SMA 5107 (Atomistic Computer Modeling of Materials).

Material covered in this course includes the following topics:

• Laws of thermodynamics: general formulation and applications to mechanical, electromagnetic and electrochemical systems, solutions, and phase diagrams
• Computation of phase diagrams
• Statistical thermodynamics and relation between microscopic and macroscopic properties, including ensembles, gases, crystal lattices, phase transitions
• Applications to phase stability and properties of mixtures
• Computational modeling
• Interfaces

This course was also taught as part of the Singapore-MIT Alliance (SMA) programme as course number SMA 5111 (Materials at Equilibrium).