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Beyond Explored Functionals: A Computational Journey of Two-Photon Absorption.

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This study evaluates 19 density functional theory (DFT) methods for calculating two-photon absorption (2PA) cross sections. Range-separated hybrid functionals, particularly those with short- and long-range corrections, show superior performance for coumarin dyes.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Spectroscopy

Background:

  • Accurate computation of two-photon absorption (2PA) cross sections is crucial for understanding photophysical properties of molecules.
  • Density functional theory (DFT) functionals offer a computationally efficient alternative to high-level correlated methods for predicting 2PA.
  • The performance of various DFT functionals for 2PA calculations, especially for coumarin dyes, requires systematic evaluation.

Purpose of the Study:

  • To comprehensively assess the accuracy of 19 DFT functionals for calculating 2PA cross sections (σ2PA) and related dipole moments.
  • To compare the performance of different DFT functional classes, including LDA, GGA, H-GGA, RSH-GGA, M-GGA, and HM-GGA.
  • To identify novel, high-performing DFT functionals for predicting 2PA properties of coumarin dyes, benchmarked against RI-CC2 results.

Main Methods:

  • Gas-phase calculations of 2PA cross sections and dipole moments for coumarin dyes using 19 DFT functionals.
  • Reference calculations performed using the RI-CC2 method.
  • Systematic analysis of functional performance based on categories: LDA, GGA, H-GGA, RSH-GGA, M-GGA, and HM-GGA.

Main Results:

  • Functionals incorporating both short-range (SR) and long-range (LR) corrections, particularly RSH-GGA and HM-GGA types, demonstrated superior performance.
  • The range-separation strategy proved more influential than varying Hartree-Fock exchange percentages in improving 2PA predictions.
  • Top-performing functionals (M11, QTP variants, ωB97X, ωB97X-V, M06-2X) were not previously recognized for 2PA calculations and outperformed commonly used functionals like CAM-B3LYP.

Conclusions:

  • Specific RSH-GGA and HM-GGA functionals with SR/LR corrections offer improved accuracy for calculating 2PA cross sections of coumarin dyes.
  • The findings challenge conventional choices for 2PA calculations, highlighting the potential of less-explored DFT functionals.
  • This study provides valuable guidance for selecting appropriate DFT methods for accurate prediction of molecular 2PA properties.