Self-consistent hybrid functional for condensed systems

Article

关键词: ELECTRONIC-STRUCTURE;    OPTICAL-PROPERTIES;    HARTREE-FOCK;    BAND-GAP;    DIELECTRIC-PROPERTIES;    GREENS-FUNCTION;    AB-INITIO;    ABSORPTION;    VALENCE;    ENERGY;   

DOI  :  10.1103/PhysRevB.89.195112

来源: SCIE

【 摘 要 】

A self-consistent scheme for determining the optimal fraction of exact exchange for full-range hybrid functionals is presented and applied to the calculation of band gaps and dielectric constants of solids. The exchange-correlation functional is defined in a similar manner to the PBE0 functional, but the mixing parameter is set equal to the inverse macroscopic dielectric function and it is determined self-consistently by computing the optimal dielectric screening. We found excellent agreement with experiments for the properties of a broad class of systems, with band gaps ranging between 0.7 and 21.7 eV and dielectric constants within 1.23 and 15.9. We propose that the eigenvalues and eigenfunctions obtained with the present self-consistent hybrid scheme may be excellent inputs for G(0)W(0) calculations.

【 授权许可】

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