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

2016/03/04 by Fabien Tran, Julia Stelzl, Peter Blaha · 254 citations
Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Bulk modulus #Chemistry #Computer science #Condensed matter physics #Constant (computer programming) #Crystal structure #Crystallography #Density functional theory #Dispersion (optics) #Inorganic Fluorides and Related Compounds #Lattice (music) #Lattice constant #Lattice energy #Machine Learning in Materials Science #Physics #Quantum mechanics #Theoretical physics #Thermodynamics #cond-mat.mtrl-sci #physics.chem-ph

paper · pdf · doi:10.1063/1.4948636

published in The Journal of Chemical Physics 144(20), 204120 (American Institute of Physics)

arxiv created 2016/03/04 · openalex publication_date 2016/05/27 · arxiv updated 2016/05/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

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)] which are meta-generalized gradient approximations (meta-GGA) and are 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. It is concluded that for strongly bound solids, functionals of the GGA, i.e., rung 2 of Jacob's ladder, are as accurate as the more sophisticated functionals of the higher rungs, while it is necessary to use dispersion corrected functionals in order to expect at least meaningful results for weakly bound solids. If results for finite systems are also considered, then the meta-GGA functionals are overall clearly superior to the GGA functionals.

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