Symposium on 'Recent Developments of the Calculation of Nonlinear Optical (NLO) Properties: The NLO Properties of Fullerene Derivatives and New Approaches to the Calculation of Vibrational Contributions'

摘要

One of the goals of the materials science is the development of new materials with large non-linear optical properties. Fullerene-based materials, including endohedral fullerenes, are considered to be quite good candidates for photonic applications. The first part of this Symposium was focused on the recent theoretical and computational advances related with the computation of the linear and nonlinear optical properties of these compounds.rnAmong of the many items, the following topics were highlighted: A novel real-time method for investigation on the linear and nonlinear optical responses of fullerene-based materials has been discussed. 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. Various applications of the real-time linear and nonlinear response calculations have been demonstrated.