Non-empirical atomistic dipole-interaction-model for quantum plasmon simulation of nanoparticles

Area of Science:

• Computational physics
• Materials science
• Nanotechnology

Background:

• Quantum effects in plasmonic nanoparticles challenge classical theories.
• Time-dependent density functional theory (TDDFT) is computationally expensive for large systems.

Purpose of the Study:

• To propose a computationally efficient atomistic model for quantum plasmon simulations.
• To provide a practical alternative to TDDFT for studying plasmonic nanoparticles.

Main Methods:

• Developed an atomistic dipole-interaction model.
• Used atomic polarizabilities from TDDFT without empirical parameters.
• Simulated plasmonic spectra of small silver clusters.

Main Results:

• The atomistic dipole model showed excellent agreement with TDDFT for silver clusters.
• Achieved significantly lower computational costs than TDDFT.
• Reproduced experimental plasmonic band shifts in sub-10 nm silver particles.

Conclusions:

• The atomistic dipole model is a practical and accurate method for quantum plasmon simulations.
• This model offers a viable alternative for studying nanoparticle optical properties.
• The approach is suitable for systems where molecular-like excitations are not dominant.