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Resonance and Hybrid Structures02:16

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Electronic Band Shapes Calculated with Optimally Tuned Range-Separated Hybrid Functionals.

Barry Moore1, Azzam Charaf-Eddin2, Aurélien Planchat2

  • 1Department of Chemistry, University at Buffalo, State University of New York , 359 Natural Sciences Complex, Buffalo, New York 14260-3000, United States.

Journal of Chemical Theory and Computation
|November 21, 2015
PubMed
Summary

Optimally tuned range-separated hybrid functionals improve excited-state energies without sacrificing accuracy in predicting molecular absorption and emission band shapes. Standard functionals offer comparable band topology descriptions.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Spectroscopy

Background:

  • Accurate prediction of molecular absorption and emission band shapes is crucial for understanding photophysical processes.
  • Range-separated hybrid functionals offer a tunable approach to improve excited-state calculations.

Purpose of the Study:

  • To assess the accuracy of optimally tuned range-separated hybrid functionals (LC-PBE* and LC-PBE0*) for predicting vibronic band shapes.
  • To compare these functionals against standard hybrid functionals and experimental data.

Main Methods:

  • Utilized 20 organic molecules to evaluate absorption and emission band shapes.
  • Employed two optimally tuned range-separated hybrid functionals (LC-PBE*, LC-PBE0*) and four other hybrid functionals (APF-D, PBE0-1/3, SOGGA11-X, ωB97X-D).
  • Compared calculated band topologies with experimental data and previous time-dependent density functional theory (TD-DFT) results.

Main Results:

  • Optimally tuned functionals significantly improved vibronic band shapes compared to the non-tuned LC-PBE approach.
  • Statistically, the tuned functionals did not provide more accurate band topologies than standard hybrid functionals.
  • Optimal tuning achieved more accurate excited-state energies without degrading band shape description.
  • LC-PBE0* showed less accurate 0-0 energies on average compared to LC-PBE* for a larger set of molecules.

Conclusions:

  • Optimal tuning of range-separated hybrid functionals enhances excited-state energies while maintaining or improving band shape accuracy.
  • Standard hybrid functionals offer comparable accuracy for band topologies.
  • Further investigation into the correlation of optimal range-separation parameters is warranted.