Article ID Journal Published Year Pages File Type
9577292 Chemical Physics Letters 2005 4 Pages PDF
Abstract
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.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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