Article ID Journal Published Year Pages File Type
5391230 Chemical Physics Letters 2006 5 Pages PDF
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
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