The Calculation of Vibrational Eigenstates by MINRES Filter Diagonalization

摘要

A spectral filtering method reported recently [Faraday Disc. 102, 17 (1996)], which utilizes the optimal expansion of the Green operator in a finite Lanczos subspace, is used to construct a new scheme for the calculation of bound vibrational states by filter diagonalization. The method requires storage of only two real vectors in the primary representation, i.e., those required to generate the Lanczos subspace. Calculations for the HO_2 molecule show that the new scheme efficiently generates converged eigenvalues within a nominated energy window which may be scanned through the bound spectrum, and utilizes just a single Lanczos subspace (generated once only).