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Designing modern photonic devices often involves traversing a large parameter space via an optimization procedure, gradient based or otherwise, and typically results in the designer performing electromagnetic simulations of correlated devices. In this paper, we present an approach to accelerate the Generalized Minimal Residual (GMRES) algorithm for the solution of frequency-domain Maxwells equations using two machine learning models (principal component analysis and a convolutional neural network) trained on simulations of correlated devices. These data-driven models are trained to predict a subspace within which the solution of the frequency-domain Maxwells equations lie. This subspace can then be used for augmenting the Krylov subspace generated during the GMRES iterations. By training the proposed models on a dataset of grating wavelength-splitting devices, we show an order of magnitude reduction ($sim 10 - 50$) in the number of GMRES iterations required for solving frequency-domain Maxwells equations.
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The Photonic hybRid EleCtromagnetic SolvEr (PRECISE) is a Matlab based library to model large and complex photonics integrated circuits. Each circuit is modularly described in terms of waveguide segments connected through multiport nodes. Linear, nonlinear, and dynamical phenomena are simulated by solving the system of differential equations describing the effect to be considered. By exploiting the steady state approximation of the electromagnetic field within each node device, the library can handle large and complex circuits even on desktop PC. We show that the steady state assumption is fulfilled in a broad number of applications and we compare its accuracy with analytical model (coupled mode theory) and experimental results. PRECISE is highly modular and easily extensible to handle equations different from those already implemented and is, thus, a flexible tool to model the increasingly complex photonic circuits.
In the wake of the intense effort made for the experimental CILEX project, numerical simulation cam- paigns have been carried out in order to finalize the design of the facility and to identify optimal laser and plasma parameters. These simulations bring, of course, important insight into the fundamental physics at play. As a by-product, they also characterize the quality of our theoretical and numerical models. In this paper, we compare the results given by different codes and point out algorithmic lim- itations both in terms of physical accuracy and computational performances. These limitations are illu- strated in the context of electron laser wakefield acceleration (LWFA). The main limitation we identify in state-of-the-art Particle-In-Cell (PIC) codes is computational load imbalance. We propose an innovative algorithm to deal with this specific issue as well as milestones towards a modern, accurate high-per- formance PIC code for high energy particle acceleration.
The combination of high-dimensionality and disparity of time scales encountered in many problems in computational physics has motivated the development of coarse-grained (CG) models. In this paper, we advocate the paradigm of data-driven discovery for extract- ing governing equations by employing fine-scale simulation data. In particular, we cast the coarse-graining process under a probabilistic state-space model where the transition law dic- tates the evolution of the CG state variables and the emission law the coarse-to-fine map. The directed probabilistic graphical model implied, suggests that given values for the fine- grained (FG) variables, probabilistic inference tools must be employed to identify the cor- responding values for the CG states and to that end, we employ Stochastic Variational In- ference. We advocate a sparse Bayesian learning perspective which avoids overfitting and reveals the most salient features in the CG evolution law. The formulation adopted enables the quantification of a crucial, and often neglected, component in the CG process, i.e. the pre- dictive uncertainty due to information loss. Furthermore, it is capable of reconstructing the evolution of the full, fine-scale system. We demonstrate the efficacy of the proposed frame- work in high-dimensional systems of random walkers.
We develop efficient, accurate, transferable, and interpretable machine learning force fields for Au nanoparticles, based on data gathered from Density Functional Theory calculations. We then use them to investigate the thermodynamic stability of Au nanoparticles of different sizes (1 to 6 nm), containing up to 6266 atoms, with respect to a solid-liquid phase change through molecular dynamics simulations. We predict nanoparticle melting temperatures in good agreement with respect to available experimental data. Furthermore, we characterize in detail the solid to liquid phase change mechanism employing an unsupervised learning scheme to categorize local atomic environments. We thus provide a rigorous and data-driven definition of liquid atomic arrangements in the inner and surface regions of a nanoparticle, and employ it to show that melting initiates at the outer layers.
We present numerical studies of two photonic crystal membrane microcavities, a short line-defect cavity with relatively low quality ($Q$) factor and a longer cavity with high $Q$. We use five state-of-the-art numerical simulation techniques to compute the cavity $Q$ factor and the resonance wavelength $lambda$ for the fundamental cavity mode in both structures. For each method, the relevant computational parameters are systematically varied to estimate the computational uncertainty. We show that some methods are more suitable than others for treating these challenging geometries.
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