Kinetic-energy functionals studied by surface calculations

Article

关键词: INITIO MOLECULAR-DYNAMICS;    DENSITY FUNCTIONALS;    GRADIENT CORRECTION;    METAL-SURFACES;    APPROXIMATIONS;    SYSTEMS;    ATOMS;   

DOI  :  10.1103/PhysRevB.57.12611

来源: SCIE

【 摘 要 】

The self-consistent jellium model of metal surfaces is used to study the accuracy of a number of semilocal kinetic-energy functionals for independent particles. It is shown that the poor accuracy exhibited by the gradient expansion approximation and most of the semiempirical functionals in the low density, high gradient limit may be subtantially improved by including locally a von Weizsacker term. Based on this, we propose a simple one-parameter Pade's approximation, which reproduces the exact Kohn-Sham surface kinetic energy over the entire range of metallic densities.

【 授权许可】

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