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A correction to the Liberman approximation for the exchange energy

✍ Scribed by J.R. Leite; L.G. Ferreira; J.R. Pereira


Publisher
Elsevier Science
Year
1972
Tongue
English
Weight
153 KB
Volume
40
Category
Article
ISSN
0375-9601

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The kinetic and the exchange energy functionals are expressed in the form T [ p ] = CTFj drp5/3(r)f.,(s) and K [ p ] = C,/drp4/3(r)fK(s), where C,, = (3/10)(3.rr2)2/3 and C , = -(3/4)(3/7~)'/~ are the Thomas-Fermi and the Dirac coefficients, respectively, and s = lVp(r)l/C, p4l3(r), with C, = 2 ( 3

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Further evidence is shown that a kinetic energy functional can be used as an exchange energy functional and, conversely, exchange used as a kinetic energy functional, with a proper transformation of energy as a functional of the density. We have used functionals with two adjustable parameters to det