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Finite Element Modelling of a Cellular Electric Microenvironment
08:23

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Published on: May 18, 2021

Dynamical quantum-electrodynamics embedding: combining time-dependent density functional theory and the near-field

Yi Gao1, Daniel Neuhauser

  • 1Department of Chemistry and Biochemistry, University of California at Los Angeles, Los Angeles, California 90095-1569, USA.

The Journal of Chemical Physics
|August 28, 2012
PubMed
Summary
This summary is machine-generated.

We developed a new method to simulate hybrid quantum mechanical/electrodynamics systems. This approach accurately captures quantum effects in complex nanostructures, like metal films, for improved optical response studies.

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Area of Science:

  • Computational Physics
  • Quantum Chemistry
  • Nanophotonics

Background:

  • Simulating systems with both quantum and classical behaviors is challenging.
  • Existing methods may not fully capture the interplay between quantum and electromagnetic effects.

Purpose of the Study:

  • To develop a novel embedding approach for dynamical simulation of mixed quantum mechanical/electrodynamics systems.
  • To accurately model the plasmonic response of hybrid nanostructures.

Main Methods:

  • Implementing an embedding method coupling time-dependent density functional theory (TDDFT) for the quantum sub-region with a near-field (NF) method for the classical sub-region.
  • Simultaneous propagation of both sub-systems coupled via a common Coulomb potential.
  • Application to a hybrid metal film (half QM, half classical).

Main Results:

  • The developed embedding method shows good agreement with full-scale TDDFT and purely classical NF methods.
  • The approach successfully describes the optical response of the hybrid system.
  • Quantum mechanical effects are effectively captured within the embedding framework.

Conclusions:

  • The new embedding method is a promising tool for studying the electrodynamics of hybrid molecules-metals nanostructures.
  • It offers a computationally efficient way to include quantum mechanical effects in classical electrodynamics simulations.