4.6 Article

Jellium surface energy beyond the local-density approximation: Self-consistent-field calculations

Journal

PHYSICAL REVIEW B
Volume 63, Issue 4, Pages -

Publisher

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.63.045116

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We report extensive self-consistent calculations of jellium surface energies by going beyond the local density approximation. The density-response function of a bounded free-electron gas is evaluated within the random-phase approximation, with use of self-consistent electron density profiles. The exchange-correlation energy is then obtained from an exact adiabatic fluctuation-dissipation formula. We also investigate quantum-size effects and the extrapolation of finite-slab calculations to the infinite-width limit.

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