期刊
JOURNAL OF CHEMICAL PHYSICS
卷 138, 期 18, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4804544
关键词
-
资金
- Fondecyt [11090013]
- Financiamiento Basal Para Centros Cientificos y Tecnologicos de Excelencia
- NSERC
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1112500] Funding Source: National Science Foundation
We show how to obtain the correct electronic response of a large system by embedding; a small region is propagated by TDDFT (time-dependent density functional theory) simultaneously with a classical electrodynamics evolution using the Near-Field method over a larger external region. The propagations are coupled through a combined time-dependent density yielding a common Coulomb potential. We show that the embedding correctly describes the plasmonic response of a Mg(0001) slab and its influence on the dynamical charge transfer between an adsorbed H2O molecule and the substrate, giving the same spectral shape as full TDDFT (similar plasmon peak and molecular-dependent differential spectra) with much less computational effort. The results demonstrate that atomistic embedding electrodynamics is promising for nanoplasmonics and nanopolaritonics. (C) 2013 AIP Publishing LLC.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据