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Determination of the Excitation and Coupling Rates Between Light Emitters and Surface Plasmon Polaritons
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Multiscale time-dependent density functional theory: Demonstration for plasmons.

Jiajian Jiang1, Andrew Abi Mansour2, Peter J Ortoleva1

  • 1Department of Chemistry and Center for Theoretical and Computational Nanoscience, Indiana University, Bloomington, Indiana 47405, USA.

The Journal of Chemical Physics
|August 10, 2017
PubMed
Summary
This summary is machine-generated.

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A new multiscale method efficiently studies plasmon properties in nanosystems. This approach enhances computational speed for complex nanoparticle systems by using a coarse-grained structure function.

Area of Science:

  • Nanoscience
  • Computational Physics
  • Materials Science

Background:

  • Plasmon properties are crucial in nanoscience, but traditional methods like time-dependent density functional theory (TDDFT) struggle with complex systems.
  • Investigating the impact of size, geometry, and dimensionality on plasmon behavior requires computationally efficient methods.

Purpose of the Study:

  • To develop a novel multiscale formalism for studying plasmon properties in complex nanosystems.
  • To enhance the computational efficiency and numerical stability of plasmon simulations.

Main Methods:

  • A multiscale formalism based on Trotter factorization and a coarse-grained (CG) structure function derived from the electron wavefunction.
  • Development of a multiscale propagator that simultaneously evolves the CG structure function and electron wavefunction.

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  • Application of the algorithm to interacting sodium nanoparticles.

    • Main Results:

    • The CG structure function evolves on a significantly longer timescale than the electron wavefunction.
    • The multiscale propagator demonstrates substantial efficiency gains over classical TDDFT propagators.
    • Improved numerical stability and the ability to use larger time steps contribute to the method's efficiency.

    Conclusions:

    • The proposed multiscale formalism offers a computationally efficient and accurate approach for studying plasmon properties in nanosystems.
    • This method overcomes the limitations of TDDFT for complex nanostructures.
    • The demonstrated efficiency makes it suitable for investigating plasmons in systems with varying size, geometry, and dimensionality.