کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1404591 | 1501919 | 2006 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Optical parameter values of the Ewald method with electrostatic layer correction for Coulomb interactions in slab geometry
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The Ewald type methods used in computer simulations of charges in a system with 2D periodicity are compared with the Ewald method with electrostatic layer correction (ELC) analysing numerical errors for charges in a cubic box. For the Ewald method with ELC a procedure to determine values of the method parameters, which give required accuracy of calculations, is presented. To find out optimal values of the convergence parameter, and real- and reciprocal-space cut-off radii the summation errors for conventional Ewald method can be applied and the ELC error gives possibility to choose a gap of an empty space in the simulation box. The correctness of the procedure is proved in test numerical calculations for charges distributed uniformly in a cubic box and charges located in two layers near the box basis.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volumes 792â793, 3 July 2006, Pages 56-61
Journal: Journal of Molecular Structure - Volumes 792â793, 3 July 2006, Pages 56-61
نویسندگان
A. Bródka,