Efficient simulation of multielectron dynamics in molecules under intense laser pulses: implementation of the multiconfiguration time-dependent Hartree–Fock method based on the adaptive finite element method

Abstract

We present an implementation of the multiconfiguration time-dependent Hartree–Fock method based on the adaptive finite element method for molecules under intense laser pulses. For efficient simulations, orbital functions are propagated by a stable propagator using the short iterative Arnoldi scheme and our implementation is parallelized for distributed memory computing. This is demonstrated by simulating high-harmonic generation from a water molecule and achieves a simulation of multielectron dynamics with overwhelmingly less computational time, compared to our previous work [Sawada, R. et al. Phys. Rev. A, 2016, 93, 023434].