Theory of Electron Dynamics in a Dissipative System and its Application to Material Science

点击翻译按钮获取中文摘要

We have developed a simple embedded-cluster model approach to investigate adsorbate-surface systems. In our approach, the physically relevant subsystem is described as an open-quantum system by considering a model cluster subject to an outgoing-wave boundary condition at the edge.A generalized theoretical description of a light-matter interaction beyond a dipole approximation is developed on the basis of the multipolar Hamiltonian with the aim of understanding the near-field excitation of molecules at the 1 nm scale.We have theoretically demonstrated that circularly polarized laser pulses induce electric currents and magnetic moments in ring-shaped molecules Na10 and benzene. The time-dependent adiabatic local density approximation is employed for this purpose, solving the time-dependent Kohn-Sham equation in real-space and real-time.