Density functional calculations for liquid metal surfaces - Sorbonne Université
Journal Articles Journal of Physics C: Solid State Physics Year : 1983

Density functional calculations for liquid metal surfaces

Abstract

Various forms for the ion density profiles of Cs and Na have been tested in the density functional formalism. The large oscillations expected for Coulombic systems are largely suppressed by the pseudopotential. While oscillatory profiles give some improvement in surface tension, the values obtained are still about twice the experimental ones. It is concluded that the treatment of the pseudopotential or the gradient expansion of the functional is responsible for the unsatisfactory results obtained.

Dates and versions

hal-04708712 , version 1 (25-09-2024)

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Cite

J Goodisman, Martin Luc Rosinberg. Density functional calculations for liquid metal surfaces. Journal of Physics C: Solid State Physics, 1983, 16 (6), pp.1143-1152. ⟨10.1088/0022-3719/16/6/020⟩. ⟨hal-04708712⟩
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