This article describes recent technical developments that have made the total-energy pseudopotential the most powerful ah initio quantum-mechanical modeling method presently available. In addition to presenting technical details of the pseudopotential method, the article aims to heighten awareness of the capabilities of the method in order to stimulate its application to as wide a range of problems in as many scientific

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Linear waveguides in photonic-crystal slabs, two-dimensionally periodic dielectric structures of finite height, are fundamentally different from waveguides in two-dimensional photonic crystals. The most important distinctions arise from the fact that photonic-crystal slab waveguides must be index-confined in the vertical direction ͑while a band gap confines them horizontally͒. We present a systematic analysis of different families of waveguides in photonic-crystal slabs, and illustrate the considerations that must be applied to achieve single-mode guided bands in these systems. In this way, the unusual features of photonic-crystal waveguides can be realized in three dimensions without the fabrication complexity required by photonic crystals with complete three-dimensional band gaps.

We present an analytical model and numerical experiments to describe optimal bistable switching in a nonlinear photonic crystal system. It is proved that only three parameters are needed to characterize a bistable switch: the resonant frequency omega(res), the quality factor Q, and parameter kappa that measures nonlinear "feedback strength." A photonic crystal enables the device to operate in single-mode fashion, as if it were effectively one dimensional. This provides optimal control over the input and output and facilitates further large-scale optical integration.

We prove that an adiabatic theorem generally holds for slow tapers in photonic crystals and other strongly grated waveguides with arbitrary index modulation, exactly as in conventional waveguides. This provides a guaranteed pathway to efficient and broad-bandwidth couplers with, e.g., uniform waveguides. We show that adiabatic transmission can only occur, however, if the operating mode is propagating (nonevanescent) and guided at every point in the taper. Moreover, we demonstrate how straightforward taper designs in photonic crystals can violate these conditions, but that adiabaticity is restored by simple design principles involving only the independent band structures of the intermediate gratings. For these and other analyses, we develop a generalization of the standard coupled-mode theory to handle arbitrary nonuniform gratings via an instantaneous Bloch-mode basis, yielding a continuous set of differential equations for the basis coefficients. We show how one can thereby compute semianalytical reflection and transmission through crystal tapers of almost any length, using only a single pair of modes in the unit cells of uniform gratings. Unlike other numerical methods, our technique becomes more accurate as the taper becomes more gradual, with no significant increase in the computation time or memory. We also include numerical examples comparing to a well-established scattering-matrix method in two dimensions.