First-principles methodology for determining the angular momentum of excitons
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Permanent link to this recordhttp://hdl.handle.net/10754/656774
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AbstractWe 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 H2 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 H2 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.
CitationZang, X., & Schwingenschlögl, U. (2019). First-principles methodology for determining the angular momentum of excitons. Physical Review B, 100(4). doi:10.1103/physrevb.100.045120
SponsorsThe authors thank Prof. Mark T. Lusk for helpful discussions. The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST.
PublisherAmerican Physical Societyrevtex@aps.org
JournalPhysical Review B