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An efficient algorithm for the density-functional theory treatment of dispersion interactions.

Jürgen Gräfenstein1, Dieter Cremer

  • 1Department of Chemistry, University of Gothenburg, S-412 96 Göteborg, Sweden. jurgen.grafenstein@chem.gu.se

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Summary

A new computational method, quasi-self-consistent-field dispersion-corrected density-functional theory (QSCF-DC-DFT), efficiently models van der Waals complexes. This approach accurately predicts benzene dimer interactions, revealing multiple stable forms and matching experimental binding energies.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Accurate modeling of van der Waals forces is crucial for understanding molecular interactions.
  • Existing density-functional theory (DFT) methods struggle with the accurate and efficient treatment of dispersion interactions.
  • Computational cost often limits the thorough exploration of potential energy surfaces for weakly interacting systems.

Purpose of the Study:

  • To develop and present an efficient and reliable computational scheme, QSCF-DC-DFT, for treating van der Waals dispersion complexes.
  • To enable routine full geometry optimizations and frequency calculations with analytical energy derivatives for such systems.
  • To investigate the potential energy surface of the benzene dimer using the new formalism.

Main Methods:

  • Development of the quasi-self-consistent-field dispersion-corrected density-functional theory (QSCF-DC-DFT) formalism.
  • Combination of long-range-corrected exchange functional (PBE) with a progressive correlation functional and the Andersson-Langreth-Lundqvist (ALL) long-range correlation functional.
  • Avoidance of computationally expensive self-consistent incorporation of the ALL term through an a posteriori evaluation using coordinate partitioning.

Main Results:

  • QSCF-DC-DFT demonstrates significantly improved speed compared to the self-consistent version (SCF-DC-DFT).
  • Calculations for the benzene dimer show excellent agreement in binding energies and intermolecular distances with high-level coupled-cluster theory.
  • Identification of 16 stationary points on the benzene dimer's potential energy surface, highlighting the utility of analytical gradients.
  • Inclusion of zero-point energies reveals that vibrational effects blur the distinction between the most stable benzene dimer structures.

Conclusions:

  • QSCF-DC-DFT provides an efficient and accurate method for studying van der Waals complexes.
  • The benzene dimer exhibits multiple stable configurations, with the tilted T and parallel-displaced sandwich structures being energetically equivalent.
  • The developed method facilitates comprehensive exploration of potential energy surfaces and understanding of complex molecular interactions.