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- W2005708957 abstract "An explicit expression is obtained for the pair potential ensuremath{varphi}(R) in liquid simple metals from low-order density-gradient theory when the superposition of single-center displaced charges is employed. Corrections are thereby explicitly exhibited to the local Thomas-Fermi result ${mathrm{ensuremath{varphi}}}_{mathrm{TF}}$(R) from second- and fourth-order inhomogeneity corrections ensuremath{Delta}${mathit{T}}_{2}$(R) and ensuremath{Delta}${mathit{T}}_{4}$(R) to the Thomas-Fermi electronic kinetic-energy change ensuremath{Delta}${mathit{T}}_{mathrm{TF}}$(R). The important point to emphasize is that, in each order, the potential V(R/2) and displaced charge ensuremath{Delta}(R/2) of a single screened ion at the midpoint of the metallic bond completely determines the pair potential in the density-gradient theory. These approximate results are illustrated by explicit calculations on liquid Na and liquid Be near their respective freezing points. While the pair potentials obtained by including ensuremath{Delta}${mathit{T}}_{2}$(R)+ensuremath{Delta}${mathit{T}}_{4}$(R) are major improvements over the linear response result, the remaining nonlocal corrections to the total kinetic-energy change ensuremath{Delta}T(R) are substantial, as again demonstrated by explicit results for Na and Be. The importance of further study of a possible functional relation between ensuremath{Delta}T(R)-ensuremath{Delta}${mathit{T}}_{mathrm{TFG}}$(R) and the potential V(R/2) at the midpoint of the metallic bond is finally emphasized." @default.
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- W2005708957 title "Binding in pair potentials of liquid simple metals from nonlocality in electronic kinetic energy" @default.
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- W2005708957 doi "https://doi.org/10.1103/physreva.42.4884" @default.
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