Optimized-effective-potential method with exact exchange and exact RPA correlation-3d metals
نویسندگان
چکیده
منابع مشابه
Optimized effective potential method with exact exchange and static RPA correlation
We present a new density-functional method of the self-consistent electronicstructure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange and the correlation energies in the random-phase approximation. The functional derivative of the correlation energy with respect to the density is obtained with...
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In this work, we have used the exchange-only optimized effective potential in the self-consistent calculations of the density functional Kohn-Sham equations for simple metal clusters in stabilized jellium model with self-compression. The results for the closed-shell clusters of Al, Li, Na, K, and Cs with N =2, 8, 18, 20, 34, and 40 show that the clusters are 3% more compressed here than in the ...
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Most approximate exchange-correlation functionals used within density-functional theory are constructed as the sum of two distinct contributions for exchange and correlation. Separating the exchange component from the entire functional is useful since, for exchange, exact relations exist under uniform density scaling and spin scaling. In the past, accurate exchange-correlation potentials have b...
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ژورنال
عنوان ژورنال: Journal of Magnetism and Magnetic Materials
سال: 1998
ISSN: 0304-8853
DOI: 10.1016/s0304-8853(97)00441-1