Erratum: “Harmonic inversion of time signals and its applications” [J. Chem. Phys. 107 , 6756 (1997)]

Abstract

New methods of high resolution spectral analysis of short time signals are presented. These methods utilize the filter-diagonalization approach of Wall and Neuhauser [J. Chem. Phys. 102, 8011 (1995)] that extracts the complex frequencies ωk and amplitudes dk from a signal C(t) = sum(k, dk*exp(-itwk)) in a small frequency interval by recasting the harmonic inversion problem as the one of a small matrix diagonalization. The present methods are rigorously adapted to the conventional case of the signal available on a sparse equidistant time grid and use a more efficient boxlike filter. Various applications are discussed, such as iterative diagonalization of large Hamiltonian matrices for calculating bound and resonance states, scattering calculations in the presence of narrow resonances, etc. For the scattering problem the harmonic inversion is directly applied to the signal cn = (Xf, Tn(H)Xi), generated by the dynamical system governed by a modified Chebyshev recursion, avoiding the usual recasting the problem to the time domain. Some challenging numerical examples are presented. The general filter-diagonalization method is shown to be stable and efficient for the extraction of thousands of complex frequencies wk and amplitudes dk from a signal. When the model signal is "spoiled" by a moderate amount of an additive Gaussian noise the obtained spectral estimate is still superior to the conventional Fourier spectrum.