Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5391230 | Chemical Physics Letters | 2006 | 5 Pages |
Abstract
We generalize previous high-order exponential split operator methods for solving time-dependent Schroedinger equations [A.D. Bandrauk, H. Shen, Chem. Phys. Lett. 176 (1991) 428] by introducing complex integration steps (a + ib) with real positive part a. We show that this new procedure avoids real negative steps which occur generally in high-order split operator methods. New highly accurate splitting schemes are thus derived and the efficiency of these is demonstrated in the calculation of the eigenstates of the one-electron molecular ion H2+.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
André D. Bandrauk, Effat Dehghanian, Huizhong Lu,