What question did this study set out to answer?

The central aim is to improve the accuracy of semilocal density functionals, specifically the TPSS meta-GGA, in predicting lattice constants and atomization energies.

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July 10, 2009

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry

Key Points

The central aim is to improve the accuracy of semilocal density functionals, specifically the TPSS meta-GGA, in predicting lattice constants and atomization energies.
Constructed a revised TPSS meta-GGA using principles of density gradient expansion.
Evaluated performance against existing GGA methods for solids.
Tested accuracy for lattice constants, surface energies, and atomization energies in condensed matter.
The revised TPSS meta-GGA achieved accurate lattice constants and surface energies.
It improved atomization energies for ordinary matter compared to traditional methods.

Abstract

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.

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