Computational Optical Science at the Atomic Scale: First-Principles Approach

Title:  Computational Optical Science at the Atomic Scale: First-Principles Approach

Speaker:  Prof. Kazuhiro Yabana of the Center for Computational Sciences, University of Tsukuba

Abstract: In the field of optical science, two computational methods have been developed and used to describe the interaction of light and matter. One is a numerical electromagnetics, which solves the macroscopic Maxwell equations where properties of matters are taken into account through dielectric functions. The other is first-principles quantum mechanical methods for calculating dielectric functions. Thus the macroscopic electromagnetism (EM) and quantum mechanics (QM)  has been separated using constitutive relations. In current frontiers of optical science, however, numerous developments have occurred in those areas where EM and QM cannot be separated. For example, interaction of strong laser pulse with matter causes extremely nonlinear phenomena such as high harmonic generations. In the interaction of nanostructures and pulsed light, nonlocal responses caused by quantum effects in nanostructures are often significant. We have been developing computational methods in which EM and QM are combined: First-principles time-dependent density functional theory is used to describe electronic motion in matter, and is coupled with Maxwell equations to describe light propagation as well. In my seminar, I will explain the methodology and present several applications of the new method.