Spin Unrestricted Excited State Relaxation Dynamics in Semiconducting Systems

Abstract

Atomistic modeling of light driven electron dynamics is important in studies of photoactive materials. Spin-resolved electronic structure calculations become necessary when dealing with transition metal, magnetic, and even some carbon materials, intermediates, and radicals. An approximate treatment can be pursued in the basis of spin-collinear density functional theory. Most transition-metal compounds exhibit open shell nonsinglet configurations, necessitating special treatment of electrons with α/β spin projections.