Universal correction for the Becke-Johnson exchange potential

被引:58
作者
Rasanen, E. [1 ]
Pittalis, S. [2 ,3 ]
Proetto, C. R. [3 ]
机构
[1] Univ Jyvaskyla, Dept Phys, Nanosci Ctr, FI-40014 Jyvaskyla, Finland
[2] Univ Missouri, Dept Phys & Astron, Columbia, MO 65211 USA
[3] Free Univ Berlin, Inst Theoret Phys, D-14195 Berlin, Germany
基金
芬兰科学院;
关键词
density functional theory; electronic structure; exchange interactions (electron); DENSITY-FUNCTIONAL THEORY; COORDINATE-SPACE MODEL; STRONG MAGNETIC-FIELDS; SYSTEMS; OCTOPUS; TOOL;
D O I
10.1063/1.3300063
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The Becke-Johnson exchange potential [A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 221101 (2006)] has been successfully used in electronic structure calculations within density-functional theory. However, in its original form, the potential may dramatically fail in systems with non-Coulombic external potentials, or in the presence of external magnetic or electric fields. Here, we provide a system-independent correction to the Becke-Johnson approximation by (i) enforcing its gauge-invariance and (ii) making it exact for any single-electron system. The resulting approximation is then better designed to deal with current-carrying states and recovers the correct asymptotic behavior for systems with any number of electrons. Tests of the resulting corrected exchange potential show very good results for a hydrogen chain in an electric field and for a four-electron harmonium in a magnetic field.
引用
收藏
页数:5
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