Physics – Condensed Matter – Materials Science
Scientific paper
2009-09-08
J. Chem. Phys. 132, 044112 (2010)
Physics
Condensed Matter
Materials Science
Scientific paper
10.1063/1.3300063
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.
Pittalis Stefano
Proetto C.
Rasanen Esa
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