Solving Time-dependent Schrödinger Equation Using Gaussian Wave Packet Dynamics

Abstract

Using the thawed Gaussian wave packets [E. J. Heller, J. Chem. Phys. 62, 1544 (1975)] and the adaptive reinitialization technique employing the frame operator [L. M. Andersson et al., J. Phys. A: Math. Gen. 35, 7787 (2002)], a trajectory-based Gaussian wave packet method is introduced that can be applied to scattering and time-dependent problems. This method does not require either the numerical multidimensional integrals for potential operators or the inversion of nearly-singular matrices representing the overlap of overcomplete Gaussian basis functions. We demonstrate a possibility that the method can be a promising candidate for the time-dependent Schrodinger equation solver by applying to tunneling, high-order harmonic generation, and above-threshold ionization problems in one-dimensional model systems. Although the efficiency of the method is confirmed in one-dimensional systems, it can be easily extended to higher dimensional systems.