Accuracy of the discrete dipole approximation for simulation of optical properties of gold nanoparticles

We studied the accuracy of the discrete dipole approximation (DDA) for simulations of absorption and scattering spectra by gold nanoparticles (spheres, cubes, and rods ranging in size from 10 to 100 nm). We varied the dipole resolution and applied two DDA formulations, employing the standard lattice dispersion relation (LDR) and the relatively new filtered coupled dipoles (FCD) approach. The DDA with moderate dipole resolutions is sufficiently accurate for scattering efficiencies or positions of spectral peaks, but very inaccurate for e.g. values of absorption efficiencies in the near-IR. To keep relative errors of the latter within 10% about 10 dipoles per sphere are required. Surprisingly, errors for cubes are about 10 times smaller than that for spheres or rods, which we explain in terms of shape errors. The FCD is generally more accurate and leads to up to 2 times faster computations than the LDR. Therefore, we recommend FCD as the DDA formulation of choice for gold and other metallic nanoparticles.