The multi-configuration electron-nuclear dynamics method applied to LiH

摘要

The multi-configuration electron-nuclear dynamics (MCEND) method is a nonadiabatic quantum dynamics approach to the description of molecular processes. MCEND is a combination of the multi-configuration time-dependent Hartree (MCTDH) method for atoms and its antisymmetrized equivalent MCTDHF for electrons. The purpose of this method is to simultaneously describe nuclear and electronic wave packets in a quantum dynamical way, without the need to calculate potential energy surfaces and diabatic coupling functions. In this paper we present first exemplary calculations of MCEND applied to the LiH molecule, and discuss computational and numerical details of our implementation.