Examining the role of pseudopotentials in exact-exchange-based Kohn-Sham gaps

Article

关键词: DENSITY-FUNCTIONAL THEORY;    ELECTRONIC-STRUCTURE CALCULATIONS;    DERIVATIVE DISCONTINUITIES;    DIATOMIC-MOLECULES;    SEMICONDUCTORS;    ENERGY;    GE;    ACCURATE;    SI;   

DOI  :  10.1103/PhysRevB.80.161204

来源: SCIE

【 摘 要 】

We present exact-exchange calculations of the Kohn-Sham gap, as well as the fundamental gap resulting from it, using highly accurate grid-based all-electron and pseudopotential approaches for prototypical diatomic molecules. Results obtained with pseudopotentials that have been constructed in a manner consistent with the exact-exchange functional agree with the all electron results for the cases studied. This confirms the reliability of the pseudopotential approximation for orbital-dependent functionals such as exact exchange.

【 授权许可】

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