A hybrid approach of the multi-configuration time-dependent Hartree and filter-diagonalisation methods for computing bound-state spectra. Application to HO2

摘要

A hybrid approach of the multi-configuration time-dependent Hartree (MCTDH) and the filter-diagonalisation (FD) methods for computing bound-state spectra is applied to the study of the HO2 radical. We investigate the efficiency and accuracy of this approach for the case where the potential energy surface is not given as a sum of products of one-dimensional functions. As the MCTDH scheme requires such a product form in order to be efficient the potential energy surface was replaced by a potential fit of the required form. The performance of our approach is compared with that of the Lanczos algorithm. [References: 40]