FIRST PRINCIPLES NONLINEAR OPTICAL SPECTROSCOPY

摘要

First principles nonlinear optical spectroscopy, which is a theoretical alternative of the conventional nonlinear optical spectroscopy, has been realized by our new software calculating the linear and nonlinear optical spectra of materials on the basis of the density functional pseudopotential method. The new software can calculate second- and third-order nonlinear optical susceptibilities of insulating solids, accurately, taking into account the frequency dependence of the susceptibilities. The software is assumed to be a promising theoretical tool of design of new nonlinear optical materials, which is needed in opto-electronics and laser optics.