Molecular Dynamics Calculations of Optical Nonlinear Properties of Materials

The conductivity and nonlinear optical properties of small molecules beginning with the water molecule and further developed for hydrides and simple polymer molecules, including metal-ion containing polymers, are predicted based on ab initio techniques. These calculations are extended to the prediction, understanding, and improved design of polymer molecules for enhanced or controlled nonlinear properties. Specific predictions are provided for dipole polarizabilities and the first and second hyperpolarizabilities for small molecules. Nonlinear optical properties of small molecules. Ab initio calculations applied to polymers.