Empirical analysis of the Lieb-Oxford bound in ions and molecules

Details Empirical analysis of the Lieb-Oxford bound in ions and molecules Empirical analysis of the Lieb-Oxford bound in ions and molecules

2007-12-14

arxiv.org/abs/0712.2342v1

Int. J. Quantum Chem. 108, p. 2428 (2008)

Physics

Chemical Physics

8 pages, 3 color figures

Scientific paper

Universal properties of the Coulomb interaction energy apply to all many-electron systems. Bounds on the exchange-correlation energy, inparticular, are important for the construction of improved density functionals. Here we investigate one such universal property -- the Lieb-Oxford lower bound -- for ionic and molecular systems. In recent work [J. Chem. Phys. 127, 054106 (2007)], we observed that for atoms and electron liquids this bound may be substantially tightened. Calculations for a few ions and molecules suggested the same tendency, but were not conclusive due to the small number of systems considered. Here we extend that analysis to many different families of ions and molecules, and find that for these, too, the bound can be empirically tightened by a similar margin as for atoms and electron liquids. Tightening the Lieb-Oxford bound will have consequences for the performance of various approximate exchange-correlation functionals.

Affiliated with

Also associated with

No associations

Rating

Empirical analysis of the Lieb-Oxford bound in ions and molecules 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 Empirical analysis of the Lieb-Oxford bound in ions and molecules, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Empirical analysis of the Lieb-Oxford bound in ions and molecules will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-662440