A Highly-Efficient Implementation of the Doktorov Recurrence Equations for Franck–Condon Calculations
Scott M. Rabidoux, Victor L. Eijkhout, John F. Stanton · Journal of Chemical Theory and Computation · 2016
In this paper, a new algorithm for computing Franck-Condon overlaps using the Doktorov recurrence equations is proposed. One of the major computational stresses of using the recurrence equations arises from searching data structures for overlaps that are stored in memory. The proposed algorithm alleviates this problem by tracking, throughout the algorithm, the locations in memory of overlaps that are required to use the recurrence relations. The tracking procedure helps to significantly reduce the run time of the algorithm compared to existing implementations.