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Time-Resolved Exciton Wave Functions from Time-Dependent Density-Functional Theory.

Jared R Williams1, Nicolas Tancogne-Dejean2, Carsten A Ullrich1

  • 1Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211, United States.

Journal of Chemical Theory and Computation
|February 12, 2021
PubMed
Summary
This summary is machine-generated.

Time-dependent density-functional theory (TDDFT) can now compute exciton wave functions. This computational method offers real-time insights into exciton formation and dissociation in materials.

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Area of Science:

  • Computational materials science
  • Quantum chemistry
  • Condensed matter physics

Background:

  • Time-dependent density-functional theory (TDDFT) is a key method for calculating optical spectra.
  • TDDFT efficiently includes excitonic effects in insulators and semiconductors.
  • Understanding exciton dynamics is crucial for materials science.

Purpose of the Study:

  • To present a method for obtaining exciton wave functions from TDDFT.
  • To demonstrate the application of this method in both frequency-dependent and real-time TDDFT.
  • To explore the real-time dynamics of exciton formation and dissociation.

Main Methods:

  • Utilizing the Kohn-Sham transition density matrix within TDDFT.
  • Applying the method in the frequency-dependent linear-response regime.
  • Implementing the method via real-time propagation simulations.

Main Results:

  • Exciton wave functions were successfully extracted from TDDFT calculations.
  • The approach was validated using one-dimensional model solids.
  • Real-time simulations provided insights into exciton formation and dissociation processes.

Conclusions:

  • The developed TDDFT approach enables the calculation of exciton wave functions.
  • This method facilitates real-time studies of exciton dynamics in materials.
  • Real-time TDDFT is a powerful tool for investigating excited-state phenomena.