title: Dynamical quantum-electrodynamics embedding: combining time-dependent density functional theory and the near-field method.
abstract: We develop an approach for dynamical (ω > 0) embedding of mixed quantum mechanical (QM)/classical (or more precisely QM/electrodynamics) systems with a quantum sub-region, described by time-dependent density functional theory (TDDFT), within a classical sub-region, modeled here by the recently proposed near-field (NF) method. Both sub-systems are propagated simultaneously and are coupled through a common Coulomb potential. As a first step we implement the method to study the plasmonic response of a metal film which is half jellium-like QM and half classical. The resulting response is in good agreement with both full-scale TDDFT and the purely classical NF method. The embedding method is able to describe the optical response of the whole system while capturing quantum mechanical effects, so it is a promising approach for studying electrodynamics in hybrid molecules-metals nanostructures.
authors.affiliation: Department of Chemistry and Biochemistry, University of California at Los Angeles, Los Angeles, California 90095-1569, USA.
authors.forename: Yi
authors.initials: Y
authors.lastname: Gao
authors.forename: Daniel
authors.initials: D
authors.lastname: Neuhauser
mesh_terms: D008670:Metals / Q000737:chemistry; D011789:Quantum Theory; D013997:Time Factors
chemical_list: D008670:Metals