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A generally applicable atomic-charge dependent London dispersion correction.

Eike Caldeweyher1, Sebastian Ehlert1, Andreas Hansen1

  • 1Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie der Universität Bonn, Beringstr. 4, D-53115 Bonn, Germany.

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Summary
This summary is machine-generated.

The new D4 model enhances London dispersion calculations in density functional theory (DFT-D4), offering improved accuracy over DFT-D3 by incorporating charge-dependent atomic polarizabilities for better atomistic modeling. This advanced method refines thermochemical properties, especially for metal-containing systems.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Accurate computation of London dispersion interactions is crucial for density functional theory (DFT) and atomistic modeling.
  • Existing models like DFT-D3 have limitations in capturing charge-dependent dispersion effects.
  • There is a need for improved dispersion models that are accurate, efficient, and applicable to a wide range of systems.

Purpose of the Study:

  • To introduce the D4 model as a successor to DFT-D3 for accurate London dispersion calculations.
  • To develop a charge-dependent scaling approach for atomic polarizabilities to improve dispersion energy computations.
  • To provide a more sophisticated and physically improved dispersion model for DFT and other low-cost methods.

Main Methods:

  • Developed a charge-dependent, parameter-economic scaling function for atomic polarizabilities.
  • Employed an electronegativity equilibration procedure to obtain classical atomic charges with analytical derivatives.
  • Utilized numerical Casimir-Polder integration of dynamic polarizabilities and time-dependent DFT for precomputation up to radon (Z=86).

Main Results:

  • The D4 model achieved unprecedented accuracy for molecular dipole-dipole dispersion coefficients (3.8% mean relative deviation vs. 4.7% for D3).
  • DFT-D4 consistently outperformed DFT-D3 on standard energy benchmark sets, particularly improving thermochemical properties for metal-containing systems.
  • Introduced a charge- and geometry-dependent two-body (dipole-dipole, dipole-quadrupole) and three-body (Axilrod-Teller-Muto) dispersion energy expression.

Conclusions:

  • The D4 model represents a significant advancement in accurately calculating London dispersion interactions.
  • Its charge-dependent nature provides superior performance, especially for complex systems like those containing metals.
  • DFT-D4 is recommended as a physically improved replacement for DFT-D3 in DFT and semi-empirical calculations.