Density Functionals

Description of the density functional theory (DFT) functionals and level of theory used in MOF calculation results displayed on the Materials Project (MP) website.

In all cases, the geometries are DFT-optimized structures at the PBE-D3(BJ) level of theory, and all properties are derived from single-point (i.e. static) calculations on these PBE-D3(BJ) optimized structures. In general, most properties are presented at the PBE-D3(BJ) level of theory. However, certain properties (e.g. band gaps, partial charges) for select materials are also provided based on HLE17, HSE06*, and HSE06 single-point calculations on the PBE-D3(BJ) optimized structures. Conventionally, these would be referred to as PBE-D3(BJ), HLE17//PBE-D3(BJ), HSE06*//PBE-D3(BJ), and HSE06//PBE-D3(BJ), respectively. However, for brevity, we typically refer to them as PBE, HLE17, HSE06*, and HSE06. The PBE functional is a generalized gradient approximation (GGA) functional, HLE17 is a high-local-exchange meta-GGA functional, HSE06 is a screened hybrid functional with 25% Hartree-Fock (HF) exchange, and HSE06* is the same as HSE06 but with 10% HF exchange. For computational efficiency, the HLE17, HSE06*, and HSE06 calculations were carried out with a k-point grid of 500/(number of atoms per cell).