کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5391117 1505176 2006 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A correlation functional for use with exact exchange in Kohn-Sham density functional theory
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
A correlation functional for use with exact exchange in Kohn-Sham density functional theory
چکیده انگلیسی
We present a modification of the generalized gradient approximation (GGA) correlation functional form which, when paired with the SC-α approximation to the exact exchange functional, scales the gradient correction to correlation to produce a correlation functional which is compatible with exact exchange. This inexpensive method yields calculated thermochemical properties whose accuracy rivals that of conventional GGAs without the usual compensation of errors between exchange and correlation.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 418, Issues 1–3, 25 January 2006, Pages 126-131
نویسندگان
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