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WIREs Comput Mol Sci
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Density functional theory with London dispersion corrections

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Abstract Dispersion corrections to standard Kohn–Sham density functional theory (DFT) are reviewed. The focus is on computationally efficient methods for large systems that do not depend on virtual orbitals or rely on separated fragments. The recommended approaches (van der Waals density functional and DFT‐D) are asymptotically correct and can be used in combination with standard or slightly modified (short‐range) exchange–correlation functionals. The importance of the dispersion energy in intramolecular cases (conformational problems and thermochemistry) is highlighted. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 211‐228 DOI: 10.1002/wcms.30 This article is categorized under: Electronic Structure Theory > Density Functional Theory

Weighted total mean absolute deviation (WTMAD) for thermochemical benchmarks (noncovalent interactions excluded) with and without dispersion correction for a series of representative density functionals.

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Asymptotic region of the interaction between a neon atom and adenine (left) and two benzene molecules (right). The intermolecular distance is given by the center‐of‐mass distance. The supermolecular MP2 correlation energies shown are taken as an approximation to the dispersion energy and are computed by aug‐cc‐pVXZ (X = 2,3) basis set extrapolation.

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Comparison of experimental (dipole oscillator strength distribution (DOSD)) and theoretical molecular C6 coefficients (1225 cases, new compilation by A. Tkatchenko, FHI, Berlin, Germany, private communication). Note the logarithmic scale and variation of the coefficients over three orders of magnitude. The test set contains small to medium‐sized, ‘normal’ inorganic and organic molecules (H2 to C8H18).

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Dispersion correction for two carbon atoms (dispersion coefficients from Ref 28) with the zero‐ and finite‐damping (Becke–Johnson) methods in comparison with the undamped R−6 term.

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Overview of currently used dispersion corrections in density functional theory (DFT). EKS and VKS correspond to the bare Kohn–Sham total energies and potentials, respectively.

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Schematic classification of the correlation and dispersion problems on different electron correlation length scales.

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Schematic description of the dispersion interaction for two interacting fragments A and B (e.g., helium atoms) at long distance.

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Potential energy curves for the Kr2 (left) and the benzene dimer (right, D6h symmetry) with two different density functional approximations in comparison with accurate CCSD(T) reference data.20, 21

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Weighted total mean absolute deviation (WTMAD) for conformational benchmarks with and without dispersion correction and employing a series of representative density functionals.

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Electronic Structure Theory > Density Functional Theory

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