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Subsystem real-time time dependent density functional theory.

Alisa Krishtal1, Davide Ceresoli1, Michele Pavanello1

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|April 24, 2015
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Summary
This summary is machine-generated.

We extended Frozen Density Embedding (FDE) for subsystem Density Functional Theory (DFT) to real-time Time Dependent DFT (rt-TDDFT). This method enables simulating excitation energy transfer and optical spectra in complex systems by coupling smaller quantum subsystems.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Materials Science

Background:

  • Frozen Density Embedding (FDE) is a subsystem DFT-in-DFT method.
  • It partitions large systems into smaller, coupled Kohn-Sham systems.
  • FDE offers computational advantages and physical insights into system interactions.

Purpose of the Study:

  • Extend the FDE formulation to real-time Time Dependent DFT (rt-TDDFT).
  • Enable the simulation of dynamic processes like energy transfer and optical spectra in embedded systems.
  • Investigate the impact of dynamic embedding potentials on system properties.

Main Methods:

  • Simultaneously evolve coupled Kohn-Sham subsystems in time.
  • Update the inter-system embedding potential at each time step.
  • Apply the extended FDE-rt-TDDFT to study excitation energy transfer and optical spectra.

Main Results:

  • Demonstrated real-time excitation energy transfer in a Na4 cluster.
  • Analyzed the effect of embedding on optical spectra of coupled chromophores.
  • Highlighted the crucial role of the full dynamic response in the embedding potential.

Conclusions:

  • The FDE formulation is successfully extended to rt-TDDFT.
  • This advancement allows for accurate real-time simulations of quantum dynamics in embedded systems.
  • The study underscores the importance of dynamic embedding for capturing essential physical phenomena.