Universal correction for the Becke-Johnson exchange potential

Physics – Condensed Matter – Materials Science

Scientific paper

Rate now

  [ 0.00 ] – not rated yet Voters 0   Comments 0

Details

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.

No associations

LandOfFree

Say what you really think

Search LandOfFree.com for scientists and scientific papers. Rate them and share your experience with other people.

Rating

Universal correction for the Becke-Johnson exchange potential does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Universal correction for the Becke-Johnson exchange potential, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Universal correction for the Becke-Johnson exchange potential will most certainly appreciate the feedback.

Rate now

     

Profile ID: LFWR-SCP-O-108408

  Search
All data on this website is collected from public sources. Our data reflects the most accurate information available at the time of publication.