Density Functional Theory for Materials Science

This course uses the theory and application of atomistic computer simulations based on quantum mechanics to model, understand, and predict the properties of real materials.

Specific topics include: density functional theory and the total-energy pseudopotential method; errors and accuracy of quantitative predictions and free energy and phase transitions. The course employs case studies from applications of advanced materials to nanotechnology. Several laboratories will give students direct experience with simulations of electronic-structure approaches