A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

2010/04/16 by Stefan Grimme, Jens Antony, Stephan Ehrlich +1 · 1 voice · 680 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Crystallography and molecular interactions #Inorganic Fluorides and Related Compounds

paper · doi:10.1063/1.3382344

openalex publication_date 2010/04/16 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/31

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 C(6) 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.

Citations

• Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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• Theoretical Investigation on Lithographic Properties of Zinc–Oxo and Cadmium–Oxo Clusters Ligated with Differently Substituted Benzoic Acids
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• Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
• Spin-dependent electronic transport in NiMnSb/MoS2(001)/NiMnSb magnetic tunnel junction
• Layer-Dependent Interfacial Transport and Optoelectrical Properties of MoS2 on Ultraflat Metals
• Reaction Dynamics of Cyanohydrins with Hydrosulfide in Water
• Spin Filtering in CrI3 Tunnel Junctions
• Moment Tensor Potential and Equivariant Tensor Network Potential with explicit dispersion interactions
• The Amsterdam Modeling Suite
• Revealing weak spin-orbit coupling effects on charge carriers in a π-conjugated polymer
• Predicting Methane Adsorption in Metal-Substituted MOFs: A Comparative Study between Density Functional Theory and Machine Learning
• Intricate modulation of interlayer coupling at the graphene oxide/MoSe2 interface: Application in time-dependent optics and device transport
• Resonant x-ray emission and valence-band lifetime broadening in LiNO3
• Phosphine-oxide organic ligand improved Cu-based catalyst for acetylene hydrochlorination
• A Novel Nanoporous Graphite Based on Graphynes: First-Principles Structure and Carbon Dioxide Preferential Physisorption
• Deep moiré potentials in twisted transition metal dichalcogenide bilayers
• NWChem: Past, present, and future
• Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction
• Methanimine as a Key Precursor of Imines in the Interstellar Medium: The Case of Propargylimine
• Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment
• Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory
• Laboratory rotational spectra of cyanocyclohexane and its siblings (1- and 4-cyanocyclohexene) using a compact CP-FTMW spectrometer for interstellar detection
• Roton pair density wave in a strong-coupling kagome superconductor
• Gate-tunable room-temperature ferromagnetism in two-dimensional Fe3GeTe2
• Screening nature of the van der Waals density functional method: a review and analysis of the many-body physics foundation
• Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems
• Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development
• Thermoelectric transport in graphene/h-BN/graphene heterostructures: A computational study
• High-accuracy large-scale DFT calculations using localized orbitals in complex electronic systems: the case of graphene–metal interfaces
• Adsorption and dissociation of iron phthalocyanine on H/Si(111): Impact of van der Waals interactions and perspectives for subsurface doping
• Investigating charge carrier scattering processes in anisotropic semiconductors through first-principles calculations: the case of p-type SnSe
• Moiré metrology of energy landscapes in van der Waals heterostructures
• Strain and electronic properties at the van der Waals interface of phosphorus/boron nitride heterobilayers
• Insights into the regularity of the formation of 2D 3d transition metal monocarbides
• Temperature dependence of the topological phase transition of BiTeI from first principles
• Evidence for a large Rashba splitting in PtPb4 from angle-resolved photoemission spectroscopy
• Characterization of water dissociation on α-Al 2 O 3 (1102): theory and experiment
• Nonreciprocal second-harmonic generation in few-layer chromium triiodide
• Defect-induced 4p-magnetism in layered platinum diselenide
• Exohedral Diels‐Alder Reactivity of Endohedral Metallofullerene C36
• Scalable and safe synthetic organic electroreduction inspired by Li-ion battery chemistry
• Substrate-induced semiconductor-to-metal transition in monolayer WS2
• From Cyclic Nanorings to Single-Walled Carbon Nanotubes: Disclosing the Evolution of their Electronic Structure with the Help of Theoretical Methods
• Laplace-transformed atomic orbital-based Møller–Plesset perturbation theory for relativistic two-component Hamiltonians
• Accurate Modeling of LEGO-like vdW Heterostructures: Integrating Machine Learned with Anisotropic Interlayer Potentials
• Unbiased structure assignment of peptide conformers: application of similarity scores to Ace-AA-O-Bzl vibrational spectra
• Concentration-dependent SERS and DFT investigation of N-(5-Chloropyrazin-2-yl)-2-hydroxybenzamide (CHB) adsorbed on Ag6 cluster: Insights into adsorption mechanism and electronic properties
• Observing Nucleation and Crystallization of Rocksalt LiF from Molten State through Molecular Dynamics Simulations with Refined Machine-Learned Force Field
• Probing the effects of broken symmetries in machine learning
• Generalized Neumann's Principle as a Unified Framework for Fractional Quantum and Conventional Ferroelectricity
• Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation
• A Damped Subspace Splitting Algorithm for Constrained Density Functional Theory
• X-ray Driven Trihydrogen Formation on Silica Nanosurfaces
• Twist-angle Control of Nonlinear Interference in a ZnO Nanowire/Monolayer WSe₂ Hybrid Structure
• Fine-Tuning Small Language Models for Reliable VASP INCAR Generation
• Cooperative adsorption and diffusion trapping induced by AlF3 intercalation in graphite
• Mn1/4NbS2: Magnetic and magnetotransport properties at ambient pressure and ferro- to antiferromagnetic transition under pressure
• Interfacial Coupling and Sparse Intercalation of 7-Atom-Wide Armchair Graphene Nanoribbons by N-Heterocyclic Carbene Monolayers
• Resolving dispersion and induction components for polarisable molecular simulations of ionic liquids
• Hund's physics and the magnetic ground state ofCrOX(X=Cl,<mml:mspace width="0.16em"/>Br)
• Molecular Cross-linking of MXenes: Tunable Interfaces and Chemiresistive Sensing
• Insights into Nb2C and Nb2CO2 as high-performance anodes for sodium- and lithium-ion batteries: An ab initio investigation
• Electronic structure of fullerene nanoribbons
• Electron-Hole Separation Dynamics and Optoelectronic Properties of a PCE10:FOIC Blend
• Hydrogen as a source of flux noise in SQUIDs
• Dispersion-corrected Machine Learning Potentials for 2D van der Waals Materials

Discussions

• Now I am studying Grimme-D3 methods. https://doi.org/10.1063/1.3382344 But I could not exactly understand the "fractional coordination numbers" concept. I think this is not the same idea as solid stat [stackexchange, 1 points]

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