Abstract
In a recent study, the authors have used the semi empirical fine-tuned Hartree–Fock ground-state electron density n(r) of Cordero et al. [Phys. Rev. A 75, 052502 (2007)] for the Be atom to calculate the phase θ(r) from a non-linear pendulum-like equation. Since the density amplitude n(r)1/2 plus θ(r) determine, in turn, the idempotent Dirac density matrix γ(r, r′), we use n(r) and θ(r) first of all to calculate the exchange energy density e X (r) of the density functional theory (DFT). This enables us to obtain the Slater (Sl) approximation to the exchange-only potential. A comparison can then be made, by integrating the earlier predicted exchange-correlation force −∂V XC (r)/∂r, of V XC (r) with . Relationship to the Becke semiempirical density gradient approximation for exchange is also established. Some brief discussion of the Perdew–Burke–Ernzerhof density functional is added.
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