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Following the density evolution using real time density functional theory and density based indexes: Application to

Feven Alemu Korsaye1,2, Aurélien de la Lande2, Ilaria Ciofini1

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Summary

Researchers developed new density-based indices to track electronic density changes in real-time simulations. These tools help analyze charge transfer processes and identify artifacts in time-dependent density functional theory (TDDFT) calculations.

Keywords:
DFT and TDDFTRT-TDDFTcharge transfer excited statesdensity based descriptors

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Area of Science:

  • Computational Chemistry
  • Theoretical Chemistry
  • Quantum Chemistry

Background:

  • Time-dependent density functional theory (TDDFT) is crucial for simulating electronic dynamics.
  • Real-time TDDFT (RT-TDDFT) offers a powerful approach for modeling charge transfer (CT) and charge separation processes.
  • Understanding electronic density evolution is key to accurate molecular simulations.

Purpose of the Study:

  • To derive and apply novel density-based indices for analyzing electronic density evolution in RT-TDDFT simulations.
  • To compare computed charge transfer (CT) distance and diagnostic indices (DCT, MACRT) with Linear Response-TDDFT (LR-TDDFT) results.
  • To investigate potential artifacts in RT-TDDFT, particularly those arising from approximate exchange-correlation functionals.

Main Methods:

  • Development of density-based indices for real-time electronic density analysis.
  • On-the-fly computation of charge transfer distance (DCT) and diagnostic index (MACRT) during RT-TDDFT simulations.
  • Comparison of RT-TDDFT results with LR-TDDFT calculations for organic rod-like molecules.

Main Results:

  • Successfully computed DCT and MACRT indices in real-time, enabling analysis of density redistribution.
  • Demonstrated that RT-TDDFT, while powerful, can exhibit artifacts similar to LR-TDDFT, especially with approximate functionals.
  • Identified and discarded spurious electronic configurations during simulations.

Conclusions:

  • The developed density-based indices provide valuable tools for analyzing electronic density evolution in RT-TDDFT.
  • RT-TDDFT simulations are susceptible to the same artifacts as LR-TDDFT, necessitating careful selection of functionals.
  • This work offers a method for on-the-fly identification and removal of unphysical results in TDDFT simulations.