Accurate Nonempirical Range-Separated Hybrid van der Waals Density Functional for Complex Molecular Problems, Solids, and Surfaces

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...

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Bibliographic Details
Main Authors:	Vivekanand Shukla, Yang Jiao, Jung-Hoon Lee, Elsebeth Schröder, Jeffrey B. Neaton, Per Hyldgaard
Format:	Article
Language:	English
Published:	American Physical Society 2022-10-01
Series:	Physical Review X
Online Access:	http://doi.org/10.1103/PhysRevX.12.041003

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