A nonadiabatic quantum mechanical Monte Carlo method

摘要

The problem addressed by this study is an efficient solution of the multi-particle time dependent Schrodinger equation to be used under nonadiabatic conditions. To this purpose a solution combining classical dynamics for the nuclei and a quantum mechanical Monte Carlo method for the electrons is suggested as a practically feasible approach. As a show-case example, the method is applied to the evaluation of the ground state of H, He-1 H-2 and H-3 whose energy and structure is also obtained from stationary Hartree-Fock calculations. [References: 21]