# Density Functionals 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). --- # Agent Instructions: Querying This Documentation If you need additional information that is not directly available in this page, you can query the documentation dynamically by asking a question. Perform an HTTP GET request on the current page URL with the `ask` query parameter: ``` GET https://docs.materialsproject.org/methodology/mof-methodology/calculation-parameters/density-functionals.md?ask= ``` The question should be specific, self-contained, and written in natural language. The response will contain a direct answer to the question and relevant excerpts and sources from the documentation. Use this mechanism when the answer is not explicitly present in the current page, you need clarification or additional context, or you want to retrieve related documentation sections.