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

Abstract

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.

Authors:
 [1];  [2]
+ Show Author Affiliations
  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
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1510353
Alternate Identifier(s):
OSTI ID: 1477255
Grant/Contract Number:  
AC02- 05CH11231; AC02-05CH11231
Resource Type:
Published Article
Journal Name:
Molecular Physics
Additional Journal Information:
Journal Name: Molecular Physics Journal Volume: 115 Journal Issue: 19; Journal ID: ISSN 0026-8976
Publisher:
Informa UK Limited
Country of Publication:
United Kingdom
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 74 ATOMIC AND MOLECULAR PHYSICS; Density functional theory; DFT; benchmark; chemistry database; density functionals

Citation Formats

Mardirossian, Narbe, and Head-Gordon, Martin. Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals. United Kingdom: N. p., 2017. Web. doi:10.1080/00268976.2017.1333644.
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Mardirossian, Narbe, & Head-Gordon, Martin. Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals. United Kingdom. https://doi.org/10.1080/00268976.2017.1333644
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Mardirossian, Narbe, and Head-Gordon, Martin. Wed . "Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals". United Kingdom. https://doi.org/10.1080/00268976.2017.1333644.
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@article{osti_1510353,
title = {Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals},
author = {Mardirossian, Narbe and Head-Gordon, Martin},
abstractNote = {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.},
doi = {10.1080/00268976.2017.1333644},
journal = {Molecular Physics},
number = 19,
volume = 115,
place = {United Kingdom},
year = {Wed Jun 21 00:00:00 EDT 2017},
month = {Wed Jun 21 00:00:00 EDT 2017}
}
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https://doi.org/10.1080/00268976.2017.1333644
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Figures / Tables:

Figure 1. Figure 1.: Perdew’s metaphorical Jacob’s Ladder, composed of five rungs corresponding to increasingly sophisticated models for the unknown exchange-correlation functional of DFT. Since each rung contains new physical content that is missing in lower rungs, improved accuracy should be attainable at each higher level. This is illustrated by reporting themore » average ranking of the bestperforming functional from each rung out of the total of 200 functionals assessed later on in the review (which covers functionals occupying Rungs 1–4).« less
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