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

Abstract

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.