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PETER UHD JEPSEN, Department of Photonics Engineering, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark; STEWART CLARK, Department of Physics, University of Durham, Durham DH1 3LE, United Kingdom.
We use the CASTEP ab-initio density-functional perturbation theory code to investigate the properties of terahertz-frequency vibrational modes in crystalline systems. We will discuss the strong mixing of molecular and phonon modes in hydrogen-bonded crystals, and also discuss ongoing work where we study nonlinear interaction between intense THz light and molecular crystals.