CALCULATION OF TRANSITION AMPLITUDES WITH A SINGLE LANCZOS PROPAGATION

We review in this article a recently proposed energy-global method that is capable of calculating the entire transition amplitude matrix with a single Lanczos propagation. This method requires neither explicit computation nor storage of the eigenfunctions, rendering it extremely memory efficient. Procedures are proposed to handle situations where "spurious" eigenvalues aggregate around true eigenvalues due to round-off errors. This method is amenable to both real-symmetric and complex-symmetric Hamiltonians. Applications to molecular spectra and reactive scattering are presented. Its relationships with other methods are also discussed.