First Principles Simulations of Nano Electronics and Photonics


SNIC 2016/34-28


SNAC Large

Principal Investigator:

Yi Luo


Kungliga Tekniska högskolan

Start Date:


End Date:


Primary Classification:

10407: Teoretisk kemi

Secondary Classification:

10302: Atom- och molekylfysik och optik

Tertiary Classification:

10402: Fysikalisk kemi




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, non-equilibrium Green’s function theory, time-dependent density functional theory and multiconfigurational quantum chemistry methods, to study the plasmonic effect on the structure, property, and chemical reactivity of molecules confined in a plasmonic cavity, as well as various x-ray spectra of molecules, materials, and interfaces. 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 gauge invariant theory for Raman images and four-wave-mixing nonlinear X-ray signals of molecules, as well as simulations of various X-ray spectra of the metal-molecule interface structures and 2D materials. All of these projects require heavy computations and the progress will depend severely on the computational resources.