کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
503307 863761 2007 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Parallelizable split-operator propagator for treating Coriolis-coupled quantum dynamics
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Parallelizable split-operator propagator for treating Coriolis-coupled quantum dynamics
چکیده انگلیسی

We show that the split-operator propagator of Feit and Fleck can be converted into a form that is easy to parallelize for a quantum system with Coriolis-coupled quantum dynamics. The angular kinetic energy part of the propagator is replaced by the Crank–Nicholson approximation, which makes the entire propagator tridiagonal in the quantum number Ω (the projection of the total angular momentum quantum number J onto the intermolecular axis). We demonstrate that the modified propagator is numerically stable and accurate, provided that the Crank–Nicholson approximation is applied to the entire angular kinetic energy operator.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computer Physics Communications - Volume 177, Issue 4, 15 August 2007, Pages 357–361
نویسندگان
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