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

Shukla, Vivekanand; Jiao, Yang; Lee, Jung-Hoon; Schröder, Elsebeth; Neaton, Jeffrey B.; Hyldgaard, Per

doi:10.1103/PhysRevX.12.041003

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

Journal Article · Mon Oct 10 00:00:00 EDT 2022 · Physical Review. X

DOI:https://doi.org/10.1103/PhysRevX.12.041003· OSTI ID:1891576

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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)]. It combines a correlation from vdW-DF2 with a screened Fock exchange that is fixed by a new model of exchange effects in the density-explicit vdW-DF-b86r or rev-vdW-DF2 functional [Hamada, Phys. Rev. B 89, 121103(R) (2014)]. The new vdW-DF2-ahbr prevents spurious exchange binding and has a small-density-gradient form set from many-body perturbation analysis. It is accurate for bulk as well as layered materials, and it systematically and significantly improves the performance of the present vdW-DFs for molecular problems. Importantly, vdW-DF2-ahbr also outperforms present-standard (dispersion-corrected) range-separated hybrids on a broad collection of noncovalent-interaction benchmark sets, while at the same time successfully mitigating the density-driven errors that often affect the description of molecular transition states and isomerization calculations. vdW-DF2-ahbr furthermore improves on state-of-the-art density-functional-theory approaches by succeeding at challenging problems. For example, it (1) correctly predicts both the substrate structure and the site preference for CO adsorption on Pt(111), (2) it outperforms existing nonempirical vdW-DFs for the description of CO₂ adsorption in both a functionalized and in a simple metal-organic framework, and (3) it is highly accurate for the set of base-pair interactions in a model of DNA assembly.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0019992; DEAC02-05CH11231; AC02-05CH11231

OSTI ID:: 1891576

Alternate ID(s):: OSTI ID: 1994330

Journal Information:: Physical Review. X, Journal Name: Physical Review. X Vol. 12 Journal Issue: 4; ISSN 2160-3308

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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