We develop near-field (NF), a very efficient finite-difference time-dependent (FDTD) approach for simulating electromagnetic systems in the near-field regime. NF is essentially a time-dependent version of the quasistatic frequency-dependent Poisson algorithm. We assume that the electric field is longitudinal, and hence propagates only a set of time-dependent polarizations and currents. For near-field scales, the time step (dt) is much larger than in the usual Maxwell FDTD approach, as it is not related to the velocity of light; rather, it is determined by the rate of damping and plasma oscillations in the material, so dt = 2.5 a.u. was well converged in our simulations. The propagation in time is done via a leapfrog algorithm much like Yee's method, and only a single spatial convolution is needed per time step. In conjunction, we also develop a new and very accurate 8 and 9 Drude-oscillators fit to the permittivity of gold and silver, desired here because we use a large time step. We show that NF agrees with Mie-theory in the limit of small spheres and that it also accurately describes the evolution of the spectral shape as a function of the separation between two gold or silver spheres. The NF algorithm is especially efficient for systems with small scale dynamics and makes it very simple to introduce additional effects such as embedding.

A dynamic kinetic energy potential (DKEP) is developed for time-dependent orbital-free (TDOF) density function theory applications. This potential is constructed to affect only the dynamical (ω ≠ 0) response of an orbital-free electronic system. It aims at making the orbital-free simulation respond in the same way as that of a noninteracting homogenous electron gas (HEG), as required by a correct kinetic energy, therefore enabling extension of the success of orbital-free density functional theory in the static case (e.g., for embedding and description of processes in bulk materials) to dynamic processes. The potential is constructed by expansions of terms, each of which necessitates only simple time evolution (concurrent with the TDOF evolution) and a spatial convolution at each time-step. With 14 such terms a good fit is obtained to the response of the HEG at a large range of frequencies, wavevectors, and densities. The method is demonstrated for simple jellium spheres, approximating Na(9)(+) and Na(65)(+) clusters. It is applicable both to small and large (even ultralarge) excitations and the results converge (i.e., do not blow up) as a function of time. An extension to iterative frequency-resolved extraction is briefly outlined, as well as possibly numerically simpler expansions. The approach could also be extended to fit, instead of the HEG susceptibility, either an experimental susceptibility or a theoretically derived one for a non-HEG system. The DKEP potential should be a powerful tool for embedding a dynamical system described by a more accurate method (such as time-dependent density functional theory, TDDFT) in a large background described by TDOF with a DKEP potential. The type of expansions used and envisioned should be useful for other approaches, such as memory functionals in TDDFT. Finally, an appendix details the formal connection between TDOF and TDDFT.

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