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

Journal Article · · Molecular Physics
 [1];  [2]
  1. Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, CA, USA
  2. Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, CA, USA, Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA
+ Show Author Affiliations

In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular electronic structure method 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 self-interaction/delocalisation errors and/or strong correlation effects.

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:
AC02- 05CH11231; AC02-05CH11231
OSTI ID:
1510353
Alternate ID(s):
OSTI ID: 1477255
Journal Information:
Molecular Physics, Journal Name: Molecular Physics Vol. 115 Journal Issue: 19; ISSN 0026-8976
Publisher:
Informa UK LimitedCopyright Statement
Country of Publication:
United Kingdom
Language:
English
Citation Metrics:
Cited by: 1006 works
Citation information provided by
Web of Science

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Theoretical insights into elaborating and regulating excited state dynamics for the novel 6-cyano-2-(2′-hydroxyphenyl)imidazo[1,2a]pyridine system in polar and nonpolar solvents journal September 2019
Machine learning prediction of accurate atomization energies of organic molecules from low-fidelity quantum chemical calculations journal August 2019
Intermolecular Interactions in Molecular Organic Crystals upon Relaxation of Lattice Parameters journal December 2019

Linked Research (2)

Figures / Tables (47)

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
74 ATOMIC AND MOLECULAR PHYSICS
Density functional theory
DFT
benchmark
chemistry database
density functionals