Challenges for semilocal density functionals with asymptotically nonvanishing potentials

Article

关键词: ELECTRONIC-STRUCTURE CALCULATIONS;    EXCHANGE-CORRELATION POTENTIALS;    GENERALIZED GRADIENT APPROXIMATION;    KOHN-SHAM THEORY;    MOLECULAR CHAINS;    SHIELDING CONSTANTS;    ENERGY;    POLARIZABILITIES;    ACCURATE;    BEHAVIOR;   

DOI  :  10.1103/PhysRevB.96.075140

来源: SCIE

【 摘 要 】

The Becke-Johnson model potential [A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 221101 ( 2006)] and the potential of the AK13 functional [R. Armiento and S. Kummel, Phys. Rev. Lett. 111, 036402 ( 2013)] have been shown to mimic features of the exact Kohn-Sham exchange potential, such as step structures that are associated with shell closings and particle-number changes. A key element in the construction of these functionals is that the potential has a limiting value far outside a finite system that is a system-dependent constant rather than zero. We discuss a set of anomalous features in these functionals that are closely connected to the nonvanishing asymptotic potential. The findings constitute a formidable challenge for the future development of semilocal functionals based on the concept of a nonvanishing asymptotic constant.

【 授权许可】

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