Core reconstruction in pseudopotential calculations

Article

关键词: ELECTRIC-FIELD GRADIENT;    COMPLEX-ENERGY PLANE;    WAVE METHOD;    GREENS-FUNCTIONS;    CRYSTAL;    DENSITY;    SURFACES;    METALS;    STATE;    FORM;   

DOI  :  10.1103/PhysRevB.60.7863

来源: SCIE

【 摘 要 】

A method is presented far obtaining all-electron results from a pseudopotential calculation. This is achieved by carrying out a localized calculation in the region of an atomic nucleus using the embedding potential method of Inglesfield [J. Phys. C 14, 3795 (1981)]. In this method the core region is reconstructed, and none of the simplifying approximations (such as spherical symmetry of the charge density/potential or frozen-core electrons) that previous solutions to this problem required are made. The embedding method requires an accurate real-space Green function, and an analysis of the errors introduced in constructing this from a set of numerical eigenstates is given. Results are presented for an all-electron reconstruction of bulk aluminum, for both the charge density and the density of states.

【 授权许可】

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