Search results for "MULTIPOLE METHOD"
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GROMEX: A Scalable and Versatile Fast Multipole Method for Biomolecular Simulation
2020
Atomistic simulations of large biomolecular systems with chemical variability such as constant pH dynamic protonation offer multiple challenges in high performance computing. One of them is the correct treatment of the involved electrostatics in an efficient and highly scalable way. Here we review and assess two of the main building blocks that will permit such simulations: (1) An electrostatics library based on the Fast Multipole Method (FMM) that treats local alternative charge distributions with minimal overhead, and (2) A $λ$-dynamics module working in tandem with the FMM that enables various types of chemical transitions during the simulation. Our $λ$-dynamics and FMM implementations d…
Recent advances in the development of holey optical fibers based on sulfide glasses
2006
International audience; Microstructured optical fibers as new optical objects have been developed in the recent past years, firstly from silica glass and then from other oxide glasses such as tellurite or different heavy cations oxide glasses. However very few results have been reported concerning non-oxide glasses and more particularly chalcogenide glasses. In a photonic crystal fiber the arrangement of air holes along the transverse section of the fiber around a solid glassy core leads to unique optical properties, such as for example broadband single-mode guidance, adjustable dispersion, nonlinear properties. Since the effective modal area is adjustable thanks to geometrical parameters, …