Real-Space and Real-Time method for Linear and Nonlinear Optical Properties of Fullerene-based Materials

摘要

We propose a novel real-time method for investigation on the linear and nonlinear optical responses of fullerene-based materials. In the real-time method, the responses are investigated by pursuing real-time electron dynamics under external laser fields with the time-dependent density-functional theory. Wave functions, densities, and potentials are represented on a discrete 3-dimensional spatial grid, and the time-dependent Kohn-Sham equations are solved as finite-difference equations. We demonstrate the applications of the real-time linear and nonlinear response calculations and what information can be extracted from the real-time simulations.