The project aims to develop an atomistic modeling approach for predicting the polarizability and Raman spectra of simple molecules and solids.
The project will involve the implementation of computational methods to accurately capture the electronic, vibrational, and optical properties of these materials. By establishing accurate models for calculation of dynamic polarizability evolution and prediction of Raman spectra, the project aims to improve the capability to interpret Raman spectra. The findings from this project have significant potential in fields such as materials science, chemistry, and nanotechnology.
Tool: Quantum Espresso, mpirun