SNIC SUPR
First Principles Simulations of Nano Electronics and Photonics
Dnr:

SNIC 2019/2-36

Type:

SNIC Large Compute

Principal Investigator:

Yi Luo

Affiliation:

Kungliga Tekniska högskolan

Start Date:

2020-01-01

End Date:

2021-01-01

Primary Classification:

10407: Theoretical Chemistry

Secondary Classification:

10302: Atom and Molecular Physics and Optics

Tertiary Classification:

10402: Physical Chemistry

Allocation

Abstract

In this project, we will continually focus on the study of nano-electronics and photonics through first-principles simulations. Specifically, we will study the influence of various factors on molecular vibration by theoretical simulating the vibrational-dependent non-resonance Raman images. To extract the influence of various factors on the molecular vibration, the new algorithm for transforming the Raman process from the state representation to the molecular orbital representation is necessary. This would lay a foundation for the final goal of rational regulation of molecular vibration. The achievement of realizing vibrational-dependent Raman imaging technology would further provide many novel applications. Thus, we will also focus on some significant theoretical predictions such as visualizing the effects of different charge-states on molecular vibrations and visualizing the aromaticity and conjugation pathway of the carbon based macrocycle in the real space by Raman imaging technology. These proposed projects are expected to touch new fundamental physics phenomena for molecules interacted with highly confined light field. The large-scale first principle simulations based on Maxwell equations, time-dependent perturbation theory and multi-configurational quantum chemistry methods are employed in all these projects, which requires heavy computations. The sufficient super computer resources are indispensable to achieve these proposed projects.