Computational Design of Materials

Applied Physics / Applied Computation 275


This is a class I taught in Spring 2018 and previously at MIT as 3.320 in Spring 2017

This course will teach theoretical background and practical applications of modern computational methods used to understand and design properties of advanced functional materials. Topics will include classical potentials and quantum first-principles energy models, density functional theory methods, Monte Carlo sampling and molecular dynamics simulations of phase transitions and free energies, fluctuations and transport properties, and machine learning approaches. Examples will be based on rational design of technologically relevant materials for energy conversion and storage, electronic and magnetic devices, and nanotechnology. Hands-on labs will introduce modern atomistic simulation codes, high-throughput automation and cloud computational resources.

This class will be offered in Spring 2019!  Tue, Thu 12-1:15pm




Mechanical Systems

Engineering Sciences 125


Fall 2018