Related papers: Fast Ewald summation for electrostatic potentials …
We present a fast and spectrally accurate method for efficient computation of the three dimensional Coulomb potential with periodicity in one direction. The algorithm is FFT-based and uses the so-called Ewald decomposition, which is…
A fast and spectrally accurate Ewald summation method for the evaluation of stokeslet, stresslet and rotlet potentials of three-dimensional Stokes flow is presented. This work extends the previously developed Spectral Ewald method for…
When evaluating the electrostatic potential, periodic boundary conditions in one, two or three of the spatial dimensions are often needed for different applications. The triply periodic Ewald summation formula is classical, and Ewald…
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…
Standard Ewald sums, which calculate e.g. the electrostatic energy or the force in periodically closed systems of charged particles, can be efficiently speeded up by the use of the Fast Fourier Transformation (FFT). In this article we…
We develop a fast method for computing the electrostatic energy and forces for a collection of charges in doubly-periodic slabs with jumps in the dielectric permittivity at the slab boundaries. Our method achieves spectral accuracy by using…
Fast Ewald summation efficiently evaluates Coulomb interactions and is widely used in molecular dynamics simulations. It is based on a split into a short-range and a long-range part, where evaluation of the latter is accelerated using the…
We present a spectrally accurate, efficient FFT-based method for the three-dimensional free-space Poisson equation with smooth, compactly supported sources. The method adopts a super-potential formulation: we first compute the convolution…
A new method for Ewald summation in planar/slablike geometry, i.e. systems where periodicity applies in two dimensions and the last dimension is "free" (2P), is presented. We employ a spectral representation in terms of both Fourier series…
The smooth particle mesh Ewald (SPME) method is an FFT based method for the fast evaluation of electrostatic interactions under periodic boundary conditions. A highly optimized implementation of this method is available in GROMACS, a widely…
Recently, Gimbutas et al derived an elegant representation for the Green's functions of Stokes flow in a half-space. We present a fast summation method for sums involving these half-space Green's functions (stokeslets, stresslets and…
An Ewald decomposition of the two-dimensional Yukawa potential and its derivative is presented for both the periodic and the free-space case. These modified Bessel functions of the second kind of zeroth and first degrees are used e.g. when…
The ENUF method, i.e., Ewald summation based on the Non-Uniform FFT technique (NFFT), is implemented in Dissipative Particle Dynamics (DPD) simulation scheme to fast and accurately calculate the electrostatic interactions at mesoscopic…
We present an NPT extension of Ewald summation with prolates (ESP), a spectrally accurate and scalable particle-mesh method for molecular dynamics simulations of periodic, charged systems. Building on the recently introduced ESP framework,…
In a number of problems in computational physics, a finite sum of kernel functions centered at $N$ particle locations located in a box in three dimensions must be extended by imposing periodic boundary conditions on box boundaries. Even…
We derive a Ewald decomposition for the Stokeslet in planar periodicity and a novel PME-type O(N log N) method for the fast evaluation of the resulting sums. The decomposition is the natural 2P counterpart to the classical 3P decomposition…
In his monograph Chebyshev and Fourier Spectral Methods, John Boyd claimed that, regarding Fourier spectral methods for solving differential equations, ``[t]he virtues of the Fast Fourier Transform will continue to improve as the relentless…
Computer simulations of model systems are widely used to explore striking phenomena in promising applications spanning from physics, chemistry, biology, to materials science and engineering. The long range electrostatic interactions between…
We present a method that gives highly accurate electrostatic potentials for systems where we have periodic boundary conditions in two spatial directions but free boundary conditions in the third direction. These boundary conditions are…
In this work we develop the Spectral Ewald Accelerated Stokesian Dynamics (SEASD), a novel computational method for dynamic simulations of polydisperse colloidal suspensions with full hydrodynamic interactions. SEASD is based on the…