A new iterative method for calculating energy levels and wave functions
Shi-Wei Huang, Tucker Carrington · The Journal of Chemical Physics · 2000
We present an efficient iterative method for calculating energy levels and wave functions. The method requires storing only a small number of vectors but allows one to calculate energy levels and wave functions with far fewer matrix–vector products than the filter diagonalization method of Mandelshtam and Taylor. A zeroth-order Hamiltonian is used to precondition a spectral transform Lanczos method.