How tight is the Lieb-Oxford bound?

Details How tight is the Lieb-Oxford bound? How tight is the Lieb-Oxford bound?

2007-04-23

arxiv.org/abs/0704.2987v1

J. Chem. Phys. 127, p. 054106 (2007)

Physics

Chemical Physics

10 pages, 3 figures

Scientific paper

10.1063/1.2759202

Density-functional theory requires ever better exchange-correlation (xc) functionals for the ever more precise description of many-body effects on electronic structure. Universal constraints on the xc energy are important ingredients in the construction of improved functionals. Here we investigate one such universal property of xc functionals: the Lieb-Oxford lower bound on the exchange-correlation energy, $E_{xc}[n] \ge -C \int d^3r n^{4/3}$, where $C\leq C_{LO}=1.68$. To this end, we perform a survey of available exact or near-exact data on xc energies of atoms, ions, molecules, solids, and some model Hamiltonians (the electron liquid, Hooke's atom and the Hubbard model). All physically realistic density distributions investigated are consistent with the tighter limit $C \leq 1$. For large classes of systems one can obtain class-specific (but not fully universal) similar bounds. The Lieb-Oxford bound with $C_{LO}=1.68$ is a key ingredient in the construction of modern xc functionals, and a substantial change in the prefactor $C$ will have consequences for the performance of these functionals.

Affiliated with

Also associated with

No associations

Rating

How tight is the Lieb-Oxford bound? 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 How tight is the Lieb-Oxford bound?, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and How tight is the Lieb-Oxford bound? will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-195169