MSE 613: Simulation and Modeling in MSE I
This course will introduce the fundamental theoretical concepts behind the density functional theory (DFT), such as the Hohenberg theorems, Kohn-Sham equations, and exchange-correlation functionals and will have a big practical component, with examples and in-class projects of the different applications. Ultimately, based on research needs, the student should be able to use DFT technique from this course for their doctoral research problems.