Atomistic Computer Modeling of Materials
MIT OpenCourseWare's graduate-level course, also taught as SMA 5107 through the Singapore-MIT Alliance, covers computer simulation methods for predicting material properties from the atomic scale up. Topics include classical potential energy models, density functional theory and the total-energy pseudopotential method, Monte Carlo sampling, molecular dynamics, free energy and phase transitions, transport properties, and coarse-graining into mesoscale models. Case studies draw on industrial applications in advanced materials and nanotechnology. Several laboratory sessions give hands-on experience running simulations with classical force fields, electronic-structure methods, molecular dynamics, and Monte Carlo techniques. Materials include lecture notes, assignments, and lab exercises published under MIT's OpenCourseWare program, free to access with no certificate offered. The course assumes background in quantum mechanics and statistical mechanics and suits students aiming to apply computational methods to real materials problems.