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Two-component hybrid time-dependent density functional theory within the Tamm-Dancoff approximation.

Michael Kühn1, Florian Weigend1

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We developed a new computational method for hybrid functionals that includes spin-orbit effects for predicting excitation energies. This approach accurately models complex molecules like those in organic light-emitting diodes.

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Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Spectroscopy

Background:

  • Time-dependent density functional theory (TDDFT) is crucial for predicting molecular properties.
  • Spin-orbit effects significantly influence the electronic structure and spectra of heavy-atom systems.
  • Previous studies have explored TDDFT with pure functionals, but the role of hybrid functionals with spin-orbit coupling requires further investigation.

Purpose of the Study:

  • To implement and validate a two-component TDDFT variant for hybrid functionals, incorporating spin-orbit effects within the Tamm-Dancoff approximation (TDA).
  • To investigate the impact of Hartree-Fock exchange admixture on excitation energies.
  • To assess the method's efficiency for large, complex systems relevant to organic electronics.

Main Methods:

  • Implementation of a two-component TDDFT approach for hybrid functionals.
  • Inclusion of spin-orbit effects using the Tamm-Dancoff approximation (TDA).
  • Calculations performed on atoms, diatomic molecules, and the Ir(ppy)3 complex.

Main Results:

  • The study quantifies the influence of Hartree-Fock exchange on excitation energies, showing deviations from pure density functional results.
  • Comparison between TDA and full TDDFT formalisms reveals differences in calculated excitation energies.
  • The method demonstrates efficiency and accuracy for a large system (Ir(ppy)3), relevant for organic light-emitting diodes.

Conclusions:

  • The developed two-component TDDFT variant with spin-orbit effects provides a robust tool for studying electronic excitations in systems with heavy atoms.
  • Hartree-Fock exchange admixture in hybrid functionals plays a significant role in accurately predicting excitation energies.
  • The computational efficiency allows for the application to complex molecular systems, advancing the design of materials for organic electronics.