Determining the THz and Infrared Spectral Properties of Single Crystals and Thin Crystalline Films from First Principles

We present recent developments to the software packaged PDielec that can be used to post-process solid-state DFT calculations to determine the THz spectra of single crystals and thin crystalline films, including effects of crystalline orientation, beam incidence angle and beam polarisation, allowing the full interpretation of complex THz spectra. We use the explosive Cyclotrimethylenetrinitramine (RDX) as a previously well studied example.