First Principles Simulations of Nano Electronics and Photonics
Title: First Principles Simulations of Nano Electronics and Photonics
SNIC Project: SNIC 2013/26-17
Project Type: SNAC Large
Principal Investigator: Yi Luo <>
Affiliation: KTH Royal Institute of Technology
Duration: 2014-01-01 – 2015-01-01
Classification: 10407 10302 10402


In this project we will continually focus on the first principles simulations of nano-electronics and photonics, in particular, the plasmonic effects on structure, properties and chemical reactivity of molecules supported on metal surface. In order to describe the plasmonic effect, we need to develop a multi-level theoretical framework where we could couple accurate first principles calculations with theories of different levels such as Maxwell equations, density matrix equations, molecular dynamic/Monte Carlo simulations and transition state theory. The development of the theory and corresponding software package will enable us to effectively model the generation of plasmonic field inside a metal nano-cavity, the influence of the plasmonic field on the surface reactions and the light emission of the molecule, the possible nonlinear processes caused by the plasmonic excitations and so on. Another important project we will continue working on is the photo-catalysis of molecules on Titanium dioxide which has great environment and energy applications. All of these projects require heavy computations and the progress will depend severely on the computational resources.