First Principles Simulations of Nano Electronics and Photonics

SNIC 2020/3-32


SNIC Large Compute

Principal Investigator:

Yi Luo


Kungliga Tekniska högskolan

Start Date:


End Date:


Primary Classification:

10407: Theoretical Chemistry

Secondary Classification:

10302: Atom and Molecular Physics and Optics

Tertiary Classification:

10402: Physical Chemistry



In this project, we will continually focus on the study of nano-electronics and photonics through first-principles simulations. We expect that our theoretical works in the coming projects will give a good reference to the emerging tip-enhanced Raman scattering (TERS) technology that makes the proposed applications practical. Specifically, we will establish the general imaging database of representative chemical groups that provides basic parameters for the emerging technique ‘scanning Raman picoscopy’ (SRP) proposed by the collaboration between our group and experimental partners, visually constructing the chemical structure of a single molecule. To acquire exact imaging characteristics for the imaging database, we will further develop more accurate methods of single-molecule Raman images that can take the effects of the metal substrate into account, which is a further development of theoretical modeling for single-molecule Raman images. In addition, we will study the possibility of the direct observation of material phonon dispersion by Raman images. We will demonstrate that the phonon dispersion curve of hydrogenous polyacetylene can be directly measured for the first time. These proposed projects are expected to make theoretical predictions that further guide the new application of experimental local field spectroscopy technology. In these projects, the large-scale first principle calculations based on Maxwell equations, time-dependent perturbation theory, the density matrix equations, and multi-configurational quantum chemistry methods will be employed, which requires large amounts of computer resources. The sufficient super computer resources are indispensable to achieve these proposed projects.