Numerical analysis of the exact factorization of molecular time-dependent Schroedinger wavefunctions

摘要

In this paper, we are interested in the numerical analysis of the conditional and marginal equations within the Exact Factorization (EF) of wavefunctions to molecular time dependent Schrodinger equations. After an analysis of toy-versions of the conditional equations, we provide a detailed mathematical analysis of elaborated numerical methods approximating this equation. The purpose of the paper is hence to provide some useful and precise informations on the EF from the computational point of view. Some illustrating numerical computations are provided along the paper. (C) 2020 Published by Elsevier B.V.