Nonlinear optical response: New in silico Methods and Features

Abstract

Framework for ab initio calculation of nonlinear optical susceptibilities on the level of Real Time Time Dependent Density Functional Theory was developed and implemented in high performance numerical codes. Methodology was applied to modeling nonlinear response and calculation of nonlinear susceptibilities in atoms, molecules, nano structures and crystals. Calculations were routinely compared with available experimental data to ensure reliability of methods.