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Excited State Absorption from Real-Time Time-Dependent Density Functional Theory.

Sean A Fischer1, Christopher J Cramer2, Niranjan Govind1

  • 1Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352, United States.

Journal of Chemical Theory and Computation
|November 18, 2015
PubMed
Summary
This summary is machine-generated.

We developed a new method combining real-time and linear-response time-dependent density functional theory (RT-TDDFT) to predict excited state absorption spectra. This approach aids in interpreting photophysical dynamics and designing optical limiting materials.

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Area of Science:

  • Computational chemistry
  • Theoretical spectroscopy
  • Materials science

Background:

  • Excited state optical response is crucial for understanding photophysical dynamics.
  • Materials with high nonlinear absorption are vital for optical limiting applications.
  • Predicting excited state spectra aids experiment interpretation and material design.

Purpose of the Study:

  • To develop a computational approach for calculating excited state absorption spectra.
  • To enable the study of larger molecular and material systems.
  • To aid in the design of novel optical limiting materials.

Main Methods:

  • Combining real-time (RT) and linear-response (LR) time-dependent density functional theory (TDDFT).
  • Calculating ground and excited state spectra for small molecules (H₂⁺, H₂).
  • Validating the approach against quadratic response (QR) calculations and experimental data for larger systems (butadiene, oligofluorenes).

Main Results:

  • The RT-LR-TDDFT method successfully calculates excited state absorption spectra.
  • The approach is applicable to larger molecular complexes and materials.
  • Stimulated emission features are captured, though potentially underestimated in energy.

Conclusions:

  • The developed RT-LR-TDDFT method provides a valuable tool for predicting excited state optical properties.
  • This method facilitates the interpretation of transient absorption experiments.
  • It supports the rational design of advanced optical limiting materials.