52,017 research outputs found

    Searching for Globally Optimal Functional Forms for Inter-Atomic Potentials Using Parallel Tempering and Genetic Programming

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    We develop a Genetic Programming-based methodology that enables discovery of novel functional forms for classical inter-atomic force-fields, used in molecular dynamics simulations. Unlike previous efforts in the field, that fit only the parameters to the fixed functional forms, we instead use a novel algorithm to search the space of many possible functional forms. While a follow-on practical procedure will use experimental and {\it ab inito} data to find an optimal functional form for a forcefield, we first validate the approach using a manufactured solution. This validation has the advantage of a well-defined metric of success. We manufactured a training set of atomic coordinate data with an associated set of global energies using the well-known Lennard-Jones inter-atomic potential. We performed an automatic functional form fitting procedure starting with a population of random functions, using a genetic programming functional formulation, and a parallel tempering Metropolis-based optimization algorithm. Our massively-parallel method independently discovered the Lennard-Jones function after searching for several hours on 100 processors and covering a miniscule portion of the configuration space. We find that the method is suitable for unsupervised discovery of functional forms for inter-atomic potentials/force-fields. We also find that our parallel tempering Metropolis-based approach significantly improves the optimization convergence time, and takes good advantage of the parallel cluster architecture

    Extending Nunchaku to Dependent Type Theory

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    Nunchaku is a new higher-order counterexample generator based on a sequence of transformations from polymorphic higher-order logic to first-order logic. Unlike its predecessor Nitpick for Isabelle, it is designed as a stand-alone tool, with frontends for various proof assistants. In this short paper, we present some ideas to extend Nunchaku with partial support for dependent types and type classes, to make frontends for Coq and other systems based on dependent type theory more useful.Comment: In Proceedings HaTT 2016, arXiv:1606.0542

    A survey on modeling of microgrids - from fundamental physics to phasors and voltage sources

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    Microgrids have been identified as key components of modern electrical systems to facilitate the integration of renewable distributed generation units. Their analysis and controller design requires the development of advanced (typically model-based) techniques naturally posing an interesting challenge to the control community. Although there are widely accepted reduced order models to describe the dynamic behavior of microgrids, they are typically presented without details about the reduction procedure---hampering the understanding of the physical phenomena behind them. Preceded by an introduction to basic notions and definitions in power systems, the present survey reviews key characteristics and main components of a microgrid. We introduce the reader to the basic functionality of DC/AC inverters, as well as to standard operating modes and control schemes of inverter-interfaced power sources in microgrid applications. Based on this exposition and starting from fundamental physics, we present detailed dynamical models of the main microgrid components. Furthermore, we clearly state the underlying assumptions which lead to the standard reduced model with inverters represented by controllable voltage sources, as well as static network and load representations, hence, providing a complete modular model derivation of a three-phase inverter-based microgrid
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