کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5391230 1505173 2006 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Complex integration steps in decomposition of quantum exponential evolution operators
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Complex integration steps in decomposition of quantum exponential evolution operators
چکیده انگلیسی
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+.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 419, Issues 4–6, 26 February 2006, Pages 346-350
نویسندگان
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