This course will introduce atomistic computational methods to model, understand, and predict the properties and behavior of real materials including solids, liquids, and nanostructures. Their applications to sustainable energy will be discussed.

Specific topics include:

• density-functional theory (DFT), Kohn-Sham equations, local and semi-local density approximations and hybrid functionals, basis sets, pseudopotentials
• Hartree-Fock method
• ab initio molecular dynamics with interatomic interactions derived on the fly from DFT, Car-Parrinello molecular dynamics
• Monte-Carlo sampling; computational spectroscopy from first principles, IR and Raman.

Students will learn how to use free open-source packages to do materials simulations on a Linux computer cluster. Students should have basic knowledge of quantum mechanics. The instructor's approval is required for taking this course.

• Background: Students should have basic knowledge of quantum mechanics.
• Previous Course code: PHYS 6810G