Journal of Chemical Physics, Vol.105, No.14, 5939-5944, 1996
A Spectral Filter Approach to the Wave Operator Treatment of Large Matrix Eigenvalue Problems
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.
Keywords:QUANTUM-DYNAMICS;SCHRODINGER-EQUATION;OVERTONE RELAXATION;LASER-PULSES;EIGENVECTORS;COMPUTATION;DIAGONALIZATION;EXTRACTION;BENZENE;CH(V=3)