"Electronic structure algorithms for computing edge states and accelerating
DFT calculations"

Kyle Thicke
Duke University

Abstract: In the first half of this talk, I will describe my recent work developing a novel numerical scheme for computing the edge states of semi-infinite 2D materials. Edge states are energy eigenstates which live near the edge of a material; they are of interest in the study of topological insulators. A challenge to computing edge states is the existence of spectral pollution -- spurious modes which show up in numerical calculations but do not actually exist. I will present a method which correctly computes the edge states -- without spectral pollution -- by implementing a numerical boundary condition on the infinite end. In the second half of the talk, I will present my work on accelerating various calculations in the framework of Kohn-Sham density functional theory. In particular, I will discuss my work on fast algorithms for more accurate exchange-correlation functionals and for the Bethe-Salpeter equation.