Relationships between the terms in the gradient expansion: Kinetic and exchange energy functionals

Abstract
Rigorous lower bounds for all bound-state systems, for the first-gradient corrections to the kinetic and exchange energy functionals, viz., (i) T2[ρ]=172|ρ(r)|2ρ(r)drπ4322324N23ρ53(r)dr=10722323T0[ρ]N23 and (ii) |K2[ρ]|=|ρ(r)|2ρ43(r)dr27(π2)43N23ρ43(r)dr=3π(6π)23N23|K0[ρ]| have been derived [N is the number of electrons and ρ(r) is the electron density]. Numerical investigations on these bounds employing Hartree-Fock atomic-electron densities have been carried out. An empirical relationship between the Hartree-Fock T2 and T0 for neutral atoms has also been presented.

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