期刊
PHYSICAL REVIEW LETTERS
卷 106, 期 23, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.106.236404
关键词
-
资金
- NSF [CHE-0809859]
The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-functional approximations are variational. Construction via this method and imposition of these conditions are shown to greatly improve the accuracy of the noninteracting kinetic energy needed for orbital-free Kohn-Sham calculations.
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