Accurate Nonempirical Range-Separated Hybrid van der Waals Density Functional for Complex Molecular Problems, Solids, and Surfaces
We introduce a new, general-purpose, range-separated hybrid van der Waals density functional termed vdW-DF2-ahbr within the nonempirical vdW-DF method [Hyldgaard, et al.J.Phys.Condens.Matter 32, 393001 (2020)JCOMEL0953-898410.1088/1361-648X/ab8250].It combines a correlation from vdW-DF2 with a screened Fock exchange that is fixed by a new model of