r2SCAN-Based Composite Methods for Solid-State Calculations

In this work, we have extended the existing "sol-3c" composite methods to meta-GGA XC functionals using the r2SCAN one. The corresponding r2SCAN-based composite methods in their pure and hybrid HF/DFT variants have been developed in combination with double-ζ (sol-def2-mSVP) and triple-ζ (pob-TZVP-rev2) quality basis sets specifically adapted to solids. The r2SCAN "sol-3c/pob-3c" methods are validated and tested on benchmark sets containing both intermolecular adducts (S66 × 7), molecular crystals (X23, DMC8) and simple inorganic solids (SS20). They are then applied to selected applications of relevance for solid-state calculations such as the study of the energetic and structural properties of layered materials, the mechanical, electronic and vibrational properties of α-quartz, relative stability of all-silica zeolite polymorphs, α-quartz vs stishovite phase transition and the adsorption of small molecules on the surface of inorganic solids and in the pore of metal-organic frameworks. The new methods show broad applicability with accurate results and an adjustable and affordable computational cost.