Density-functional versus wave-function methods: Toward a benchmark for the jellium surface energy

Article

关键词: GENERALIZED GRADIENT APPROXIMATION;    PAIR CORRELATION-FUNCTIONS;    METAL-SURFACES;    MONTE-CARLO;    SYSTEM;    MODEL;    HOLE;   

DOI  :  10.1103/PhysRevB.61.2595

来源: SCIE

【 摘 要 】

For the surface energy of jellium at alkali-metal densities, the local-density approximation (LDA) and more advanced density-functional methods disagree strongly with the wave-function-based Fermi hypernetted-chain and diffusion Monte Carlo methods. We present a wave-vector interpolation correction to the generalized gradient approximation which gives jellium surface energies consistent with two other estimates based on advanced density functionals. LDA makes compensating errors at intermediate and small wave vectors. Studies of small jellium clusters also support the density-functional estimate for the jellium surface energy.

【 授权许可】

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