Calculation of highly excited vibrational states using a Richardson-Leja-Davidson scheme.
An efficient computational scheme for calculating highly excited vibrational eigenstates is proposed, combining a Richardson-Leja spectral filter with a novel version of the Davidson method [J. Comput. Phys. 17, 87 (1975)]. Highly excited eigenstates of the Rb2 and H2O molecules are computed to test and verify the method. On the average less than 2.5 outer recursions per eigenstate are needed. For each outer Davidson recursion, less than 20 inner filter recursions per eigenstate are needed on the average.
Karlsson
Hans O
HO
Quantum Chemistry, Department of Physical and Analytical Chemistry, Uppsala University, Box 518, SE-751 20 Uppsala, Sweden.