Abstract
A Green function filter operator (H−E.1)−1 is used within a wave operator iterative method for the computation of interior eigenvalues of large Hamiltonian matrices. Test calculations on a coupled oscillator system show a significant improvement in the convergence of the wave operator iterative method when the filter is used with a one-dimensional active space. Less convincing results are obtained with multidimensional active spaces involving several states in near resonance; other filter functions such as (H−E.1)−2 seem to be more suitable for this case.
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