Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry

TL;DR

This paper introduces a revised TPSS meta-GGA density functional that accurately predicts lattice constants, surface energies, and atomization energies, improving upon previous functionals for condensed matter and quantum chemistry applications.

Contribution

The paper develops a new meta-GGA functional based on the TPSS framework, enhancing accuracy for both solid-state and molecular properties.

Findings

Accurate lattice constants for solids

Improved surface energy predictions

Enhanced atomization energy calculations

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.