کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417005 | 1506902 | 2010 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Concept of the Pauli potential in density functional theory
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
After a brief summary of early work introducing the concept of the Pauli potential, it is here considered in some detail in the context of the differential virial theorem and the closely related force-balance equation. Specific applications are cited for the non-relativistic Be-like series of atomic ions for arbitrary atomic number Z, and then more generally for spherically symmetric ground-state electron densities. Finally the fact that the Pauli potential has some interesting consequences in relation to the, as yet unknown, exchange-correlation energy and the corresponding potential energy is also stressed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 943, Issues 1â3, 15 March 2010, Pages 77-82
Journal: Journal of Molecular Structure: THEOCHEM - Volume 943, Issues 1â3, 15 March 2010, Pages 77-82
نویسندگان
N.H. March,