Parameter Tuning for the NFFT Based Fast Ewald Summation
نویسندگان
چکیده
منابع مشابه
Parameter Tuning for the NFFT Based Fast Ewald Summation
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 compar...
متن کاملFast Ewald summation for Stokesian particle suspensions
We present a numerical method for suspensions of spheroids of arbitrary aspect ratio which sediment under gravity. The method is based on a periodized boundary integral formulation using the Stokes double layer potential. The resulting discrete system is solved iteratively using GMRES accelerated by the spectral Ewald (SE) method, which reduces the computational complexity to O(N logN), where N...
متن کاملFast empirical pKa prediction by Ewald summation.
pK(a) calculations for macromolecules are normally performed by solving the Poisson-Boltzmann equation, accounting for the different dielectric constants of solvent and solute, as well as the ionic strength. Despite the large number of successful applications, there are some situations where the current algorithms are not suitable: (1) large scale, high-throughput analysis which requires calcul...
متن کاملFast Ewald summation for free-space Stokes potentials
We present a spectrally accurate method for the rapid evaluation of free-space Stokes potentials, i.e., sums involving a large number of free space Green’s functions. We consider sums involving stokeslets, stresslets and rotlets that appear in boundary integral methods and potential methods for solving Stokes equations. The method combines the framework of the Spectral Ewald method for periodic...
متن کاملAn Ewald summation based multipole method
~assuming the simulation box is cubic!, where qi and ri are the charge and position of particle i, L is the size of the simulation box, n5(n1 ,n2 ,n3), and the prime indicates that the i5 j terms are omitted when n50. The Ewald summation method has been widely used to handle the lattice sum in Eq. ~1!. In the method, the above-mentioned conditionally convergent series is written as a sum of a c...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Frontiers in Physics
سال: 2016
ISSN: 2296-424X
DOI: 10.3389/fphy.2016.00028