Kinetic energy density functionals from the Airy gas, with an application to the atomization kinetic energies of molecules

Details Kinetic energy density functionals from the Airy gas, with an application to the atomization kinetic energies of molecules Kinetic energy density functionals from the Airy gas, with an application to the atomization kinetic energies of molecules

2009-06-27

arxiv.org/abs/0906.5035v1

Phys. Rev. B 79, 115117 (2009)

Physics

Condensed Matter

Materials Science

7 pages, 7 figures

Scientific paper

We construct and study several semilocal density functional approximations for the positive Kohn-Sham kinetic energy density. These functionals fit the kinetic energy density of the Airy gas and they can be accurate for integrated kinetic energies of atoms, molecules, jellium clusters and jellium surfaces. We find that these functionals are the most accurate ones for atomization kinetic energies of molecules and for fragmentation of jellium clusters. We also report that local and semilocal kinetic energy functionals can show "binding" when the density of a spin unrestricted Kohn-Sham calculation is used.

Affiliated with

Also associated with

No associations

Rating

Kinetic energy density functionals from the Airy gas, with an application to the atomization kinetic energies of 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 Kinetic energy density functionals from the Airy gas, with an application to the atomization kinetic energies of molecules, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Kinetic energy density functionals from the Airy gas, with an application to the atomization kinetic energies of molecules will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-306091