Introduction to Kohn-Sham Density Functional Theory and a Linear Scaling Implementation Using Spectral Gauss Quadratures

Kohn-Sham Density Functional Theory (KSDFT) is quantum mechanical theory for studying macroscopic and electronic structure properties of molecular systems. In the first half of the talk, I will sketch the origins of KSDFT from quantum mechanics, and motivate its importance as a practical computational tool for probing molecular systems at the subatomic level. In the second half, I will describe a linear scaling implementation of KSDFT developed at Caltech, and provide an elementary error analysis for the implementation.