Time-dependent multiconfiguration self-consistent-field and time-dependent optimized coupled-cluster methods for intense laser-driven multielectron dynamics
Abstract
We review time-dependent multiconfiguration self-consistent-field (TD-MCSCF) method and time-dependent optimized coupled-cluster (TD-OCC) method for first-principles simulations of high-field phenomena such as tunneling ionization and high-order harmonic generation in atoms and molecules irradiated by a strong laser field. These methods provide a flexible and systematically improvable description of the multielectron dynamics by expressing the all-electron wavefunction by configuration interaction expansion or coupled-cluster expansion, using time-dependent one-electron orbital functions. The time-dependent variational principle plays a key role to derive these methods satisfying gauge invariance and Ehrenfest theorem. The real-time/real-space implementation with an absorbing boundary condition enables the simulation of high-field processes involving multiple excitation and ionization. We present a detailed, comprehensive discussion of such features of TD-MCSCF and TD-OCC methods.
Keywords
Cite
@article{arxiv.2211.10116,
title = {Time-dependent multiconfiguration self-consistent-field and time-dependent optimized coupled-cluster methods for intense laser-driven multielectron dynamics},
author = {Takeshi Sato and Himadri Pathak and Yuki Orimo and Kenichi L. Ishikawa},
journal= {arXiv preprint arXiv:2211.10116},
year = {2022}
}