کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9577292 1505189 2005 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A generalized Kohn-Sham scheme
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
A generalized Kohn-Sham scheme
چکیده انگلیسی
A generalized Kohn-Sham scheme in which the correlation energy disappears is presented. Therefore, exchange energy has to be determined instead of the exchange-correlation energy and it can be calculated very accurately. Contrary to the standard density functional theory, in the generalization presented here the density can change by a constant factor: ϱζ(r) = ϱ(r)/ζ, proposed by Chan and Handy a couple of years ago. Making use of the method a simple approximate relation for the correlation energy of the original Kohn-Sham scheme is derived.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 411, Issues 4–6, 15 August 2005, Pages 492-495
نویسندگان
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