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Accurate prediction of two-photon absorption (2PA) strengths is crucial. This study found range-separated functionals better predict 2PA trends, but all tested functionals underestimate absolute values, highlighting a need for improved methods.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Spectroscopy

Background:

  • Two-photon absorption (2PA) is a non-linear optical process with applications in materials science and biophotonics.
  • Accurate theoretical prediction of 2PA strengths is essential for designing new materials.
  • Performance of various exchange-correlation functionals in predicting 2PA is not well-established.

Purpose of the Study:

  • To evaluate the performance of six common exchange-correlation functionals in predicting 2PA strengths.
  • To compare the accuracy of semilocal, hybrid, and range-separated functionals for 2PA calculations.
  • To identify the limitations of current functionals and suggest directions for improvement.

Main Methods:

  • Calculated 2PA strengths for six organoboron chelates using six exchange-correlation functionals (PBE, BLYP, B3LYP, PBE0, LC-BLYP, CAM-B3LYP).
  • Used the RI-CC2 method as a reference, validated against experimental data.
  • Analyzed errors based on a generalized few-state model for 2PA strength.

Main Results:

  • Range-separated functionals (LC-BLYP, CAM-B3LYP) correctly predicted the ordering of 2PA strengths compared to RI-CC2 and experimental data.
  • All tested functionals underestimated absolute 2PA strengths by factors of 2-6.
  • Errors were linked to underestimated excited-state dipole moments and overestimated excitation energies.

Conclusions:

  • Current exchange-correlation functionals have limitations in accurately predicting 2PA strengths.
  • Range-separated functionals show better relative trends but still underestimate absolute values.
  • There is a critical need for developing new functionals that accurately describe excited electronic states for reliable 2PA predictions.