期刊
PHYSICAL REVIEW B
卷 96, 期 7, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.96.075140
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资金
- German-Israeli Foundation for Scientific Research and Development
- University of Bayreuth Graduate School
- Swedish Research Council (V.R.) [2016-04810]
- Swedish e-Science Research Centre (SeRC)
- Swedish Research Council [2016-04810] Funding Source: Swedish Research Council
- Vinnova [2016-04810] Funding Source: Vinnova
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.
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