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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Resonant Inelastic X-ray Scattering: How Well Does LR-TDDFT Perform?

Erik Vitols1,2, Vinícius Vaz da Cruz3, Thomas Fransson4

  • 1Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University in Toruń, 87-100 Toruń, Poland.

The Journal of Physical Chemistry. A
|September 17, 2025
PubMed
Summary
This summary is machine-generated.

Linear-response time-dependent density functional theory (LR-TDDFT) offers an efficient alternative for calculating resonant inelastic X-ray scattering (RIXS) spectra. Range-separated hybrid functionals show excellent agreement with established methods, enabling faster RIXS analysis.

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Area of Science:

  • * Quantum chemistry and spectroscopy.
  • * Computational materials science.

Background:

  • * Resonant inelastic X-ray scattering (RIXS) is a powerful spectroscopic technique for probing excited states.
  • * Interpreting RIXS signals requires accurate and efficient spectral calculations.
  • * Existing wave function-based methods (e.g., ADC) are computationally intensive.

Purpose of the Study:

  • * To evaluate the performance of linear-response time-dependent density functional theory (LR-TDDFT) for RIXS spectral calculations.
  • * To compare different LR-TDDFT approaches and functionals against established methods.
  • * To demonstrate the applicability of LR-TDDFT for complex systems like C60.

Main Methods:

  • * Investigated two LR-TDDFT approaches: restricted-subspace and two-shot.
  • * Benchmarked global hybrid, range-separated, and tailored range-separated functionals.
  • * Used algebraic diagrammatic construction (ADC) as the reference method for small molecules.

Main Results:

  • * LR-TDDFT, particularly with range-separated hybrid and most global hybrid functionals, shows good agreement with ADC.
  • * Both restricted-subspace and two-shot LR-TDDFT approaches are effective.
  • * Successfully computed the RIXS spectrum of C60 using LR-TDDFT.

Conclusions:

  • * LR-TDDFT provides a computationally efficient and accurate method for RIXS spectral calculations.
  • * The choice of functional significantly impacts the accuracy of LR-TDDFT for RIXS.
  • * LR-TDDFT is a promising tool for advancing RIXS data interpretation.