Abstract

We develop a methodology for extracting the Kohn-Sham angular momentum of excitons in realistic systems from time-dependent density functional theory. For small systems the exciton populations can be calculated analytically, which allows us to test the methodology for a three-arm ${\mathrm{H}}_{2}$ molecular ring and a pair of such rings. For larger systems the developed methodology opens a venue to determine the angular momentum of excitons by first principles calculations. A chain of twenty three-arm ${\mathrm{H}}_{2}$ molecular rings and a triphenylphosphine molecule are investigated as illustrative examples. It is demonstrated that the angular momentum is conserved during the absorption of twisted light.

Full Text
Published version (Free)

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call