Physics – Condensed Matter – Materials Science
Scientific paper
2009-02-09
Can. J. Chem. 87, 1485 (2009)
Physics
Condensed Matter
Materials Science
8 pages, 8 figures Fixed typo in Eq. (10)
Scientific paper
The B88 exchange energy density functional (created by Becke in 1988) is a crucial part of the most popular density functional in use today, B3LYP. B88 contains one empirical parameter which was fitted to Hartree-Fock exchange energies for the noble gas atoms. We show how local approximations to exchange become relatively exact under a very specific approach to the limit of large numbers, but that the usual gradient expansion does not. The leading corrections can be captured by generalized gradient approximations, producing a non-empirical derivation of the parameter in B88.
Burke Kieron
Elliott Peter
No associations
LandOfFree
Non-empirical 'derivation' of B88 exchange functional 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 Non-empirical 'derivation' of B88 exchange functional, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Non-empirical 'derivation' of B88 exchange functional will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-176749