|How to Characterize Plasmonic Excitations with Quantum Mechanical Approach?|
|Paper ID : 1438-ICNS|
Zahra Jamshidi *|
Chemistry Department, Sharif University of Technology
|The quantum plasmonic features of small gold and silver nanostructures with different shapes and sizes are investigated. We obtain the considerable effect of scalar relativistic effects as well as spin−orbit on the intensity and energy of plasmonic excitations. The efficiency of first principle approaches that are based on time-dependent density functional theory and the ability to treat quantum mechanical effects in large nanostructures are studied.|
Excited state calculations based on first principle time-dependent density functional theory (TD-DFT) are computationally quite demanding, and their cost increases with the size and number of excitations. Therefore, the TD-DFT algorithm is very efficient for small system or low energy transitions. Moreover, the efficient approaches have been proposed and implemented; TD-DFT+TB base on tight-binding approximation and POLTD-DFT base on the imaginary part of the polarizability. In this work, these new low-cost formalisms are applied to identify the plasmon excitations for pure and alloy Ag and Au with various size, shape and composition and compared the results with TD-DFT.
|Plasmonic properties, Gold and Silver Alloy, Time-dependent DFT, Tight-binding|
|Status : Abstract Accepted (Oral Presentation)|