Predicting THz Generation Capability of Organic Crystals through Data Mining and Crystal Nonlinearity Models

We report the use of DFT computation and mathematical models to predict the nonlinear dielectric polarization (P^{NL}) and nonlinear susceptibility coefficients (χ^{(2)}_{IJK}) of organic materials based on their crystal structures.

We report the use of DFT computation and mathematical models to predict the nonlinear dielectric polarization (P^{NL}) and nonlinear susceptibility coefficients (χ^{(2)}_{IJK}) of organic materials based on their crystal structures. We apply this computation approach on…