A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Grimme, Stefan; Antony, Jens; Ehrlich, Stephan; Krieg, Helge

doi:10.1063/1.3382344

Cited by 59,686Advanced Chemical Physics StudiesCrystallography and molecular interactionsAdvanced Physical and Chemical Molecular Interactions

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Grimme, Stefan, Antony, Jens, Ehrlich, Stephan, Krieg, Helge·2010·The Journal of Chemical Physics

DOI 10.1063/1.3382344

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Abstract

The method of dispersion correction as an add-on to standard Kohn–Sham density functional theory (DFT-D) has been refined regarding higher accuracy, broader range of applicability, and less empiricism. The main new ingredients are atom-pairwise specific dispersion coefficients and cutoff radii that are both computed from first principles. The coefficients for new eighth-order dispersion terms are computed using established recursion relations. System (geometry) dependent information is used for the first time in a DFT-D type approach by employing the new concept of fractional coordination numbers (CN). They are used to interpolate between dispersion coefficients of atoms in different chemical environments. The method only requires adjustment of two global parameters for each density functional, is asymptotically exact for a gas of weakly interacting neutral atoms, and easily allows the computation of atomic forces. Three-body nonadditivity terms are considered. The method has been assessed on standard benchmark sets for inter- and intramolecular noncovalent interactions with a particular emphasis on a consistent description of light and heavy element systems. The mean absolute deviations for the S22 benchmark set of noncovalent interactions for 11 standard density functionals decrease by 15%–40% compared to the previous (already accurate) DFT-D version. Spectacular improvements are found for a tripeptide-folding model and all tested metallic systems. The rectification of the long-range behavior and the use of more accurate C6 coefficients also lead to a much better description of large (infinite) systems as shown for graphene sheets and the adsorption of benzene on an Ag(111) surface. For graphene it is found that the inclusion of three-body terms substantially (by about 10%) weakens the interlayer binding. We propose the revised DFT-D method as a general tool for the computation of the dispersion energy in molecules and solids of any kind with DFT and related (low-cost) electronic structure methods for large systems.

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The RPBE exchange functional and van der Waals correction used in this study were previously shown to yield good agreement with experiments in terms of energetics and electronic structure for similar gas adsorption on an organometallic system.
“We used the RPBE exchange functional,22,23 and the van der Waals (vdW) correction24 which were previously shown to yield a good agreement with experiments in terms of energetics and electronic structure for similar gas adsorption on an organometallic system.25”
From Single-atom catalysts for CO 2 electroreduction with significant activity and selectivity improvements (2017) · cites this paper as [24]

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Van der Waals density functional from multipole dispersion interactions
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Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics
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Operationally stable perovskite solar modules enabled by vapor-phase fluoride treatment
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The Role of Adsorbed CN and Cl on an Au Electrode for Electrochemical CO2 Reduction
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Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering
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Structure, dynamics and stability of water/scCO2/mineral interfaces from ab initio molecular dynamics simulations
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Authors: Grimme, S., Antony, J., Ehrlich, S., & Krieg, H.
Affiliations: University of Münster (DE)
ORCID: Grimme, Stefan
Ehrlich, Stephan
Venue: The Journal of Chemical Physics
Publisher: AIP Publishing
Published: 2010-04-16
Volume: 132
Issue: 15
Pages: 154104-154104
ISSN: 0021-9606 (ISSN-L)
1089-7690
DOI: 10.1063/1.3382344
OpenAlex: W2092157292
Cited by: 59,686
References: 118
Citations by year: 2026: 7839 · 2025: 9079 · 2024: 7910 · 2023: 6509 · 2022: 5739 · 2021: 4975 · 2020: 4163 · 2019: 3187 · 2018: 2602 · 2017: 2150 · 2016: 1820 · 2015: 1323 · 2014: 975 · 2013: 685 · 2012: 441
FWCI: 240.53
Type: journal article
Language: en
Open access: closed
Locations: The Journal of Chemical Physics (publishedVersion)
PubMed (publishedVersion)
Topics: Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Crystallography and molecular interactions
Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
Keywords: dispersion correction, dispersion-corrected density functional theory, non-covalent interactions, intermolecular interactions, C6 coefficients, metallic systems, dispersion energy

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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

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