کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5377233 1504335 2006 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Using the quantized mean-field method to model Joule heating in a short nano-conductor
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Using the quantized mean-field method to model Joule heating in a short nano-conductor
چکیده انگلیسی
The quantized mean-field method (QMF) is an extension of the traditional mean-field method for simulating quantum mechanical systems with electrons and ions. It adds the quantum nature of the ions to the simulations. Here we transform the QMF equations from wave function form to density operator form, study the connection between QMF and the recent correlated electron-ion dynamics (CEID) method, and show that QMF is a special case of CEID. Our simulations show that QMF fails to produce correct Joule heating in a nano-conductor. This is due to the mean-field approximation for the electrons. However, quantum properties of the ions, such as zero point energy, are conserved.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 324, Issues 2–3, 31 May 2006, Pages 659-666
نویسندگان
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