Rungs 1 to 4 of DFT Jacob's ladder: extensive test on the lattice constant, bulk modulus, and cohesive energy of solids

TL;DR

This study extensively tests various density functional theory functionals across rungs 1 to 4 for calculating key solid-state properties, evaluating their accuracy and the impact of dispersion corrections and Hartree-Fock exchange.

Contribution

It provides a comprehensive comparison of old and new functionals, especially meta-GGA types, for solid properties, highlighting when dispersion and Hartree-Fock exchange are beneficial.

Findings

Meta-GGA functionals like SCAN perform well across properties.

Dispersion corrections improve accuracy for certain functionals.

Hartree-Fock exchange is beneficial for some semilocal functionals.

Abstract

A large panel of old and recently proposed exchange-correlation functionals belonging to rungs 1 to 4 of Jacob's ladder of density functional theory are tested (with and without a dispersion correction term) for the calculation of the lattice constant, bulk modulus, and cohesive energy of solids. Particular attention will be paid to the functionals MGGA_MS2 [J. Sun et al., J. Chem. Phys. 138, 044113 (2013)], mBEEF [J. Wellendorff et al., J. Chem. Phys. 140, 144107 (2014)], and SCAN [J. Sun et al., Phys. Rev. Lett. 115, 036402 (2015)] that are approximations of the meta-generalized gradient type and were developed with the goal to be universally good. Another goal is also to determine for which semilocal functionals and groups of solids it is beneficial (or not necessary) to use the Hartree-Fock exchange or a dispersion correction term.