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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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The performance and relationship among range-separated schemes for density functional theory.

Kiet A Nguyen1, Paul N Day, Ruth Pachter

  • 1Materials and Manufacturing Directorate, Air Force Research Laboratory, Wright-Patterson Air Force Base, Ohio 45433, USA. kiet.nguyen@wpafb.af.mil

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Summary

This study evaluates range-separated hybrid functionals for predicting molecular excitation energies. Different functionals accurately predict either short-range or long-range charge-transfer excitations, but not both.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Theoretical chemistry

Background:

  • Range-separated (RS) hybrid functionals are crucial for accurate electronic structure calculations.
  • Understanding the performance of these functionals, particularly for charge-transfer (CT) excitations, is essential.
  • Existing functionals often struggle to balance accuracy for different types of electronic transitions.

Purpose of the Study:

  • To investigate the performance and interrelationships of various range-separated hybrid functional schemes.
  • To assess the accuracy of Coulomb-attenuating method (CAM) functionals for predicting excitation energies across different charge-transfer (CT) characters.
  • To analyze the impact of exchange hole models and parameters on the accuracy of CT excitation predictions.

Main Methods:

  • Utilized the Coulomb-attenuating method (CAM) with varying fractions of exact Hartree-Fock (HF) exchange (α), long-range HF (β), and range-separation parameter (μ).
  • Calculated excitation energies using time-dependent density functional theory (TD-DFT) for molecules with diverse charge-transfer (CT) characteristics.
  • Compared the performance of CAM-based functionals (CA-PBE, CA0-PBE) with other established functionals and analyzed the effects of exchange hole models.

Main Results:

  • Functionals adept at describing local and short-range CT transitions exhibited significant errors for long-range CT excitations.
  • Conversely, functionals accurate for long-range CT excitations overestimated energies for local and short-range CT transitions.
  • The study detailed the influence of exchange hole models and RS functional parameters on CT excitation accuracy.

Conclusions:

  • No single range-separated functional tested provided consistently accurate excitation energies for all types of charge-transfer (CT) transitions.
  • A trade-off exists between accurately describing short-range and long-range CT excitations with current functional designs.
  • The comparative analysis offers a valuable benchmark for developing improved functionals for CT excitations.