Title:	First Principles Simulations of Nano Electronics and Photonics
DNr:	SNIC 2015/16-34
Project Type:	SNIC Large Compute
Principal Investigator:	Yi Luo <yiluo@ustc.edu.cn>
Affiliation:	Kungliga Tekniska högskolan
Duration:	2016-01-01 – 2017-01-01
Classification:	10407 10302 10402
Homepage:	http://www.theochem.kth.se/people/luo
Keywords:

Abstract

In this project, we will continually focus on the first-principles simulations of nano-electronics and photonics. Particularly, we will further develop a multi-level theoretical framework, in which 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 to study the plasmonic effect on the structure, property, and chemical reactivity of molecules confined in a plasmonic cavity. The development of the theory and corresponding computational packages will not only be helpful to our understanding of many new features as observed in the experiments, but also lead to important theoretical predictions such as the possibility of visualizing molecular vibrations in real space. Some interesting projects we will work on include the theoretical simulation of non-resonant Raman images and light emission properties of adsorbed molecules, photo-catalysis on metal and semiconductor surfaces for some important reactions, and X-ray absorption of molecular systems. All of these projects require heavy computations and the progress will depend severely on the computational resources.