強レーザー場中における多電子ダイナミクスの第一原理シミュレーション

抄録

We review, among major ab initio wave-function-based numerical approaches, time-dependent multiconfiguration self-consistent-field (TD-MCSCF) methods to simulate multielectron dynamics in atoms and molecules driven by intense long-wavelength and/or ultrashort short-wavelength laser pulses. This class of first-principles approaches offers a flexible framework from which a variety of methods can be derived with the possibility to systematically control the accuracy. Here we specifically introduce time-dependent configuration interaction (TDCI), multiconfiguration time-dependent Hartree-Fock (MCTDHF), and time-dependent complete active-space self-consistent field (TD-CASSCF) methods. We also show representative numerical results.