Physics – Condensed Matter – Materials Science
Scientific paper
2009-06-27
Physics
Condensed Matter
Materials Science
5 pages, 3 figures
Scientific paper
Semilocal density functionals for the exchange-correlation energy are needed for large electronic systems. The Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized gradient approximation (meta-GGA) is semilocal and usefully accurate, but predicts too-long lattice constants. Recent "GGA's for solids" yield good lattice constants but poor atomization energies of molecules. We show that the construction principle for one of them (restoring the density gradient expansion for exchange over a wide range of densities) can be used to construct a "revised TPSS" meta-GGA with accurate lattice constants, surface energies, and atomization energies for ordinary matter.
Constantin Lucian A.
Csonka Gabor I.
Perdew John P.
Ruzsinszky Adrienn
Sun Jianwei
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