Gradient expansion of the atomic kinetic energy functional |
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Authors: | Wen-Ping Wang Robert G. Parr Danny R. Murphy George A. Henderson |
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Affiliation: | Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27514, USA |
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Abstract: | It is demonstrated that the ground-state atomic kinetic energy functional T[?], where ? is the electron density, can be computed to surprising accuracy from the truncated gradient expansion: T[?] = + T2[?] + T4[?], with To[?] = (3π2) ∫ ? dτ, T2 [?] = ∫ (??)2??1 dτ, and T4 [?] given by the formula of Hodges. Calculations of T0, T2 and T4 are reported for He with ? both the Hartree—Fock and a very accurate density, and for Ne, Ar and Kr with ? the Hartree—Fock density. For Kr, T0 + T2 + T4 is within 0.3% of the exact Hartree—Fock T, with T2/T0 = 0.05, T4/T2 = 0.17. |
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