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Communication: Charge-population based dispersion interactions for molecules and materials.

Martin Stöhr1, Georg S Michelitsch2, John C Tully1

  • 1Department of Chemistry, Yale University, New Haven, Connecticut 06520, USA.

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|July 9, 2016
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Summary

We present a new method to calculate atomic C6 coefficients and polarizabilities using charge population analysis. This advances dispersion corrections in electronic structure calculations for broader applications.

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Area of Science:

  • Computational Chemistry
  • Materials Science

Background:

  • Accurate calculation of C6 coefficients and polarizabilities is crucial for modeling intermolecular interactions.
  • Existing methods often rely on electron-density partitioning, limiting their applicability.
  • Dispersion corrections are essential for describing van der Waals forces in electronic structure calculations.

Purpose of the Study:

  • To develop a system-independent method for deriving effective atomic C6 coefficients and polarizabilities.
  • To enable the use of dispersion-correction schemes with semi-empirical methods and tight-binding Hamiltonians.
  • To assess the accuracy of the proposed method against established approaches.

Main Methods:

  • Derivation of C6 coefficients and polarizabilities from charge population analysis.
  • Integration of a many-body dispersion method with the semi-empirical density functional tight-binding (DFTB) method.
  • Application to weakly bound molecular dimers, organic crystals, and supramolecular complexes.

Main Results:

  • The proposed method accurately describes intermolecular C6 coefficients and dispersion energies.
  • Achieved accuracy is comparable to electron-density partitioning-based methods.
  • Demonstrated successful incorporation of many-body dispersion into DFTB.

Conclusions:

  • The charge population analysis-based method provides a robust and versatile approach for dispersion corrections.
  • The developed DFTB-based many-body dispersion method is suitable for studying complex systems like hybrid organic-inorganic interfaces.
  • This work expands the applicability of dispersion-corrected electronic structure calculations to a wider range of methods and systems.