Proving the Perdew-Burke-Ernzerhof density functional designed for metallic bulk and surface systems

Details Proving the Perdew-Burke-Ernzerhof density functional designed for metallic bulk and surface systems Proving the Perdew-Burke-Ernzerhof density functional designed for metallic bulk and surface systems

2007-11-23

arxiv.org/abs/0711.3747v2

Physics

Condensed Matter

Materials Science

12 pages, 1 figure

Scientific paper

10.1103/PhysRevB.77.195445

We test the accuracy of the revised Perdew-Burke-Ernzerhof exchange-correlation density functional (PBEsol) for metallic bulk and surface systems. It is shown that, on average, PBEsol yields equilibrium volumes and bulk moduli in close agreement with the former generalized gradient approximation (PBE) and two gradient level functionals derived from model system approach (LAG and AM05). On the other hand, for close-packed metal surfaces, PBEsol has the same performance as AM05, giving significantly larger surface energies than PBE and LAG.

Affiliated with

Also associated with

No associations

Rating

Proving the Perdew-Burke-Ernzerhof density functional designed for metallic bulk and surface systems 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 Proving the Perdew-Burke-Ernzerhof density functional designed for metallic bulk and surface systems, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Proving the Perdew-Burke-Ernzerhof density functional designed for metallic bulk and surface systems will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-363721