First Principles Simulations of Nano Electronics and Photonics
Title: First Principles Simulations of Nano Electronics and Photonics
DNr: SNIC 2014/11-20
Project Type: SNIC Large Compute
Principal Investigator: Yi Luo <yiluo@ustc.edu.cn>
Affiliation: Kungliga Tekniska högskolan
Duration: 2015-01-01 – 2016-01-01
Classification: 10407 10302 10402
Homepage: http://www.theochem.kth.se/people/luo
Keywords:

Abstract

In this project, we will continue to focus on the first-principles simulations of nano-electronics and photonics, in particular, the generation of surface plasmons inside nano-cavities and their effects on the structure, properties and chemical reactivity of molecules confined in the cavity. In order to describe the plasmonic effect, we need to develop a multi-level theoretical framework where accurate first-principles calculations could be coupled with theories of different levels such as Maxwell equations, density matrix equations, molecular dynamic/Monte Carlo simulations, non-equilibrium Green’s function theory and transition state theory. The development of the theory and corresponding computational packages will lead to better understanding of many new features such as the plasmon induced sub-nanometer Raman images. Besides, we also will work on the photo-catalysis on metal and semiconductor surfaces for some important reactions. All of these projects require heavy computations and the progress will depend severely on the computational resources.