A new iterative method for calculating energy levels and wave functions

Huang, Shi-Wei; Shi-Wei Huang; Carrington, Tucker; Carrington Jr., Tucker
May 2000
Journal of Chemical Physics;5/22/2000, Vol. 112 Issue 20
Academic Journal
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. © 2000 American Institute of Physics.


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