Electric field response in FHI-aims using DFPT

Prepared by Connor L. Box, Reinhard J. Maurer and Mariana Rossi

This is a tutorial for calculating the response of molecules and crystals to an external homogenous electric field using density functional perturbation theory (DFPT) as implemented in FHI-aims. Specifically, we are going to be calculating the IR and Raman spectra of i) a benzene molecule and ii) a benzene crystal.

Input files are available within this repo, in each specific Tutorial directory.

Summary of the tutorial

The tutorial is organised as follows:

Part 1 introduces density functional perturbation theory and response to electric fields.
Part 2 simulates the IR and Raman spectra of benzene using DFPT
Part 3 simulates the IR and Raman spectra of a benzene crystal using DFPT