Physics – Condensed Matter – Materials Science
Scientific paper
2010-03-12
Phys. Rev. B 81, 125136 (2010)
Physics
Condensed Matter
Materials Science
Scientific paper
10.1103/PhysRevB.81.125136
Eleven density functionals are compared with regard to their performance for the lattice constants of solids. We consider standard functionals, such as the local-density approximation and the Perdew-Burke-Ernzerhof (PBE) generalized-gradient approximation (GGA), as well as variations of PBE GGA, such as PBEsol and similar functionals, PBE-type functionals employing a tighter Lieb-Oxford bound, and combinations thereof. Several of these variations are proposed here for the first time. On a test set of 60 solids we perform a system-by-system analysis for selected functionals and a full statistical analysis for all of them. The impact of restoring the gradient expansion and of tightening the Lieb-Oxford bound is discussed, and confronted with previous results obtained from other codes, functionals or test sets. No functional is uniformly good for all investigated systems, but surprisingly, and pleasingly, the simplest possible modifications to PBE turn out to have the most beneficial effect on its performance. The atomization energy of molecules was also considered and on a testing set of six molecules, we found that the PBE functional is clearly the best, the others leading to strong overbinding.
Blaha Peter
Capelle Klaus
da Silva Antônio J. R.
Haas Philipp
Odashima Mariana M.
No associations
LandOfFree
Systematic investigation of a family of gradient-dependent functionals for solids 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 Systematic investigation of a family of gradient-dependent functionals for solids, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Systematic investigation of a family of gradient-dependent functionals for solids will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-129118