Relationships between the terms in the gradient expansion: Kinetic and exchange energy functionals
- 1 June 1982
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 25 (6) , 3426-3428
- https://doi.org/10.1103/physreva.25.3426
Abstract
Rigorous lower bounds for all bound-state systems, for the first-gradient corrections to the kinetic and exchange energy functionals, viz., (i) and (ii) have been derived [ is the number of electrons and 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 and for neutral atoms has also been presented.
Keywords
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