Universal correction for the Becke-Johnson exchange potential
Abstract
The Becke-Johnson exchange potential [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.
Keywords
Cite
@article{arxiv.0909.1477,
title = {Universal correction for the Becke-Johnson exchange potential},
author = {E. Rasanen and S. Pittalis and C. Proetto},
journal= {arXiv preprint arXiv:0909.1477},
year = {2010}
}