Journal of Chemical Physics, Vol.104, No.9, 3366-3372, 1996
Convergence Study of Multi-Configuration Time-Dependent Hartree Simulations - H-2 Scattering from LiF(001)
The multi-configurational time-dependent Hartree method is compared with close-coupling and close-coupling wave-packet calculations for a four-dimensional model of scattering of Hz from a LiF(001) surface. Accurate results are obtained for the rotation-diffraction scattering probabilities. An analysis of the accuracy of the simulations as a function of the number of configurations shows that more single-particle functions are needed for the scattering coordinate than for the others to obtain good results. Reasonable results are, however, already obtained with a small number of configurations.