Abstract: The theoretical research on the ultrafast ionization and dissociation dynamics of molecules and their ions induced by ultrashort pulse lasers is a major difficulty in the field of atomic and molecular physics. Especially when the laser pulse width is close to or even greater than the time scale of molecular vibration, the dynamics of electrons and nuclei will be coupled together. Molecules can undergo complex processes such as alignment, excitation, ionization, dissociation, autoionization, and electron rescattering within the laser duration. The precise theoretical simulation must consider all the photon-electron-nuclear coupling processes. This paper focuses on the simulation method for the entire process of laser-induced ionization and dissociation of molecules and their ions that we have developed in the past few years. The applications of this method in the studies of electron-rotation coupling effects in the photoionization and dissociation processes, X-ray-induced molecular resonant Auger electron spectroscopy, and Coulomb explosion imaging dynamics simulation for the resolution of excited-state structures are discussed respectively.