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The Global ETD Search service is a free service for researchers
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Showing 1 to 10 of 19 (0.013 seconds)| 1 |
Parameter tuning for the NFFT based fast Ewald summationNestler, Franziska 23 March 2015 (has links) (PDF)
The computation of the Coulomb potentials and forces in charged particle systems under 3d-periodic boundary conditions is possible in an efficient way by utilizing the Ewald summation formulas and applying the fast Fourier transform (FFT). In this paper we consider the particle-particle NFFT (P2NFFT) approach, which is based on the fast Fourier transform for nonequispaced data (NFFT) and compare the error behaviors regarding different window functions, which are used in order to approximate the given continuous charge distribution by a mesh based charge density. While typically B-splines are applied in the scope of particle mesh methods, we consider for the first time also an approximation by Bessel functions. We show how the resulting root mean square errors in the forces can be predicted precisely and efficiently. The results show that if the parameters are tuned appropriately the Bessel window function can keep up with the B-spline window and is in many cases even the better choice with respect to computational costs.
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Automated Parameter Tuning based on RMS Errors for nonequispaced FFTsNestler, Franziska 16 February 2015 (has links) (PDF)
In this paper we study the error behavior of the well known fast Fourier transform for nonequispaced data (NFFT) with respect to the L2-norm. We compare the arising errors for different window functions and show that the accuracy of the algorithm can be significantly improved by modifying the shape of the window function. Based on the considered error estimates for different window functions we are able to state an easy and efficient method to tune the involved parameters automatically. The numerical examples show that the optimal parameters depend on the given Fourier coefficients, which are assumed not to be of a random structure or roughly of the same magnitude but rather subject to a certain decrease.
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Taylor and rank-1 lattice based nonequispaced fast Fourier transformVolkmer, Toni 25 February 2013 (has links) (PDF)
The nonequispaced fast Fourier transform (NFFT) allows the fast approximate evaluation of trigonometric polynomials with frequencies supported on full box-shaped grids at arbitrary sampling nodes. Due to the curse of dimensionality, the total number of frequencies and thus, the total arithmetic complexity can already be very large for small refinements at medium dimensions. In this paper, we present an approach for the fast approximate evaluation of trigonometric polynomials with frequencies supported on an arbitrary subset of the full grid at arbitrary sampling nodes, which is based on Taylor expansion and rank-1 lattice methods. For the special case of symmetric hyperbolic cross index sets in frequency domain, we present error estimates and numerical results.
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OpenMP parallelization in the NFFT software libraryVolkmer, Toni 29 August 2012 (has links) (PDF)
We describe an implementation of a multi-threaded NFFT (nonequispaced fast Fourier transform) software library and present the used parallelization approaches. Besides the NFFT kernel, the NFFT on the two-sphere and the fast summation based on NFFT are also parallelized. Thereby, the parallelization is based on OpenMP and the multi-threaded FFTW library. Furthermore, benchmarks for various cases are performed. The results show that an efficiency higher than 0.50 and up to 0.79 can still be achieved at 12 threads.
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Parallel Three-Dimensional Nonequispaced Fast Fourier Transforms and Their Application to Particle SimulationPippig, Michael, Potts, Daniel 31 August 2012 (has links) (PDF)
In this paper we describe a parallel algorithm for calculating nonequispaced fast Fourier transforms on massively parallel distributed memory architectures. These algorithms are implemented in an open source software library called PNFFT. Furthermore, we derive a parallel fast algorithm for the computation of the Coulomb potentials and forces in a charged particle system, which is based on the parallel nonequispaced fast Fourier transform. To prove the high scalability of our algorithms we provide performance results on a BlueGene/P system using up to 65536 cores.
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Parameter tuning for the NFFT based fast Ewald summationNestler, Franziska 23 March 2015 (has links)
The computation of the Coulomb potentials and forces in charged particle systems under 3d-periodic boundary conditions is possible in an efficient way by utilizing the Ewald summation formulas and applying the fast Fourier transform (FFT). In this paper we consider the particle-particle NFFT (P2NFFT) approach, which is based on the fast Fourier transform for nonequispaced data (NFFT) and compare the error behaviors regarding different window functions, which are used in order to approximate the given continuous charge distribution by a mesh based charge density. While typically B-splines are applied in the scope of particle mesh methods, we consider for the first time also an approximation by Bessel functions. We show how the resulting root mean square errors in the forces can be predicted precisely and efficiently. The results show that if the parameters are tuned appropriately the Bessel window function can keep up with the B-spline window and is in many cases even the better choice with respect to computational costs.
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Automated Parameter Tuning based on RMS Errors for nonequispaced FFTsNestler, Franziska 16 February 2015 (has links)
In this paper we study the error behavior of the well known fast Fourier transform for nonequispaced data (NFFT) with respect to the L2-norm. We compare the arising errors for different window functions and show that the accuracy of the algorithm can be significantly improved by modifying the shape of the window function. Based on the considered error estimates for different window functions we are able to state an easy and efficient method to tune the involved parameters automatically. The numerical examples show that the optimal parameters depend on the given Fourier coefficients, which are assumed not to be of a random structure or roughly of the same magnitude but rather subject to a certain decrease.
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An NFFT based approach to the efficient computation of dipole-dipole interactions under different periodic boundary conditionsNestler, Franziska 11 June 2015 (has links) (PDF)
We present an efficient method to compute the electrostatic fields, torques and forces in dipolar systems, which is based on the fast Fourier transform for nonequispaced data (NFFT). We consider 3d-periodic, 2d-periodic, 1d-periodic as well as 0d-periodic (open) boundary conditions. The method is based on the corresponding Ewald formulas, which immediately lead to an efficient algorithm only in the 3d-periodic case. In the other cases we apply the NFFT based fast summation in order to approximate the contributions of the nonperiodic dimensions in Fourier space. This is done by regularizing or periodizing the involved functions, which depend on the distances of the particles regarding the nonperiodic dimensions. The final algorithm enables a unified treatment of all types of periodic boundary conditions, for which only the precomputation step has to be adjusted.
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Parameter Tuning for the NFFT Based Fast Ewald SummationNestler, Franziska 14 September 2016 (has links) (PDF)
The computation of the Coulomb potentials and forces in charged particle systems under 3d-periodic boundary conditions is possible in an efficient way by utilizing the Ewald summation formulas and applying the fast Fourier transform (FFT). In this paper we consider the particle-particle NFFT (P2NFFT) approach, which is based on the fast Fourier transform for nonequispaced data (NFFT) and compare the error behaviors regarding different window functions, which are used in order to approximate the given continuous charge distribution by a mesh based charge density. Typically B-splines are applied in the scope of particle mesh methods, as for instance within the well-known particle-particle particle-mesh (P3M) algorithm. The publicly available P2NFFT algorithm allows the application of an oversampled FFT as well as the usage of different window functions. We consider for the first time also an approximation by Bessel functions and show how the resulting root mean square errors in the forces can be predicted precisely and efficiently. The results show that, if the parameters are tuned appropriately, the Bessel window function is in many cases even the better choice in terms of computational costs. Moreover, the results indicate that it is often advantageous in terms of efficiency to spend some oversampling within the NFFT while using a window function with a smaller support.
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OpenMP parallelization in the NFFT software libraryVolkmer, Toni January 2012 (has links)
We describe an implementation of a multi-threaded NFFT (nonequispaced fast Fourier transform) software library and present the used parallelization approaches. Besides the NFFT kernel, the NFFT on the two-sphere and the fast summation based on NFFT are also parallelized. Thereby, the parallelization is based on OpenMP and the multi-threaded FFTW library. Furthermore, benchmarks for various cases are performed. The results show that an efficiency higher than 0.50 and up to 0.79 can still be achieved at 12 threads.
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