Cited by 2,307Advanced Chemical Physics StudiesPhysical Organic Chemistry and Reaction KineticsAdvanced Physical and Chemical Molecular Interactions

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Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

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Mardirossian, Narbe, Head-Gordon, Martin·2017·Molecular Physics

DOI 10.1080/00268976.2017.1333644

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Abstract

In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular electronic structuremethod in computational chemistry. To assess the ever-increasing number of approximate exchange-correlation functionals, this review benchmarks a total of 200 density functionals on a molecular database (MGCDB84) of nearly 5000 data points. The database employed, provided as Supplemental Data, is comprised of 84 data-sets and contains non-covalent interactions, isomerisation energies, thermochemistry, and barrier heights. In addition, the evolution of nonempirical and semi-empirical density functional design is reviewed, and guidelines are provided for the proper and effective use of density functionals. The most promising functional considered is ωB97M-V, a range-separated hybrid meta-GGA with VV10 nonlocal correlation, designed using a combinatorial approach. From the local GGAs, B97-D3, revPBE-D3, and BLYP-D3 are recommended, while from the local meta-GGAs, B97M-rV is the leading choice, followed by MS1-D3 and M06-LD3. The best hybrid GGAs are ωB97X-V, ωB97X-D3, and ωB97X-D, while useful hybrid meta-GGAs (besides ωB97M-V) include ωM05-D, M06-2X-D3, and MN15. Ultimately, today’s state-of-the-art functionals are close to achieving the level of accuracy desired for a broad range of chemical applications, and the principal remaining limitations are associated with systems that exhibit significant selfinteraction/ delocalisation errors and/or strong correlation effects.

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Authors: Mardirossian, N., & Head-Gordon, M.
Affiliations: University of California, Berkeley (US)
Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, CA, USA
ORCID: Mardirossian, Narbe
Venue: Molecular Physics
Publisher: Informa UK Limited
Published: 2017-06-21
Volume: 115
Issue: 19
Pages: 2315-2372
ISSN: 0026-8976 (ISSN-L)
1362-3028
DOI: 10.1080/00268976.2017.1333644
OpenAlex: W2639728117
Cited by: 2,307
References: 258
Citations by year: 2026: 269 · 2025: 288 · 2024: 283 · 2023: 288 · 2022: 280 · 2021: 285 · 2020: 297 · 2019: 195 · 2018: 111 · 2017: 8
FWCI: 81.94
Type: journal article
Language: en
Open access: hybrid
doi.org
Licence: cc-by-nc-nd
creativecommons.org/licenses/by-nc-nd/4.0/ (vor)
Locations: Molecular Physics (publishedVersion, cc-by-nc-nd)
eScholarship (California Digital Library) (submittedVersion)
OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (submittedVersion)
Funders: Basic Energy Sciences (DE-AC02- 05CH11231)
MURI (W911NF-14-1-0359)
Topics: Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
Physical Sciences › Chemistry › Organic Chemistry › Physical Organic Chemistry and Reaction Kinetics
Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
Keywords: density functionals, exchange-correlation functionals, functional benchmarking, non-covalent interactions, thermochemistry, reaction barrier height, range-separated hybrid functionals, meta-GGA, self-interaction error, strong correlation effects, Kohn-Sham theory, electronic structure methods

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Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

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