4.6 Article

Complex integration steps in decomposition of quantum exponential evolution operators

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CHEMICAL PHYSICS LETTERS
卷 419, 期 4-6, 页码 346-350

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ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2005.12.006

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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 H-2(+) (c) 2005 Elsevier B.V. All rights reserved.

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