Challenges for semilocal density functionals with asymptotically nonvanishing potentials

被引：16

作者：

Aschebrock, Thilo ^{[1
]}

Armiento, Rickard ^{[2
]}

Kuemmel, Stephan ^{[1
]}

机构：

[1] Univ Bayreuth, Theoret Phys 4, D-95440 Bayreuth, Germany

[2] Linkoping Univ, Dept Phys Chem & Biol IFM, SE-58183 Linkoping, Sweden

来源：

PHYSICAL REVIEW B | 2017年 / 96卷 / 07期

基金：

瑞典研究理事会;

关键词：

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

D O I：

10.1103/PhysRevB.96.075140

中图分类号：

T [工业技术];

学科分类号：

08 ;

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.

引用

页数：11

共 99 条

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