相关论文: Lekner summations and Ewald summations for quasi-t…
Yukawa potentials may be long ranged when the Debye screening length is large. In computer simulations, such long ranged potentials have to be taken into account with convenient algorithms to avoid systematic bias in the sampling of the…
The Ewald summation technique is generalised to power-law 1/|r|^k potentials in three-, two- and one-dimensional geometries with explicit formulae for all the components of the sums. The cases of short-range, long-range and "marginal"…
In this paper, we derive the Ewald method for inverse power-law interactions in quasi-two dimensional systems. The derivation is done by using two different analytical methods. The first uses the Parry's limit, that considers the Ewald…
Quasi-2D Coulomb systems are of fundamental importance and have attracted much attention in many areas nowadays. Their reduced symmetry gives rise to interesting collective behaviors, but also brings great challenges for particle-based…
In this note, we derive Ewald sums for Yukawa potential for three dimensional systems with two dimensional periodicity. This sums are derived from the Ewald sums for Yukawa potentials with three dimensional periodicity [G. Salin and J.-M.…
Coulomb interaction, following an inverse-square force-law, quantifies the amount of force between two stationary and electrically charged particles. The long-range nature of Coulomb interactions poses a major challenge to molecular…
Ewald summation is widely used to calculate electrostatic interactions in computer simulations of condensed-matter systems. We present an analysis of the errors arising from truncating the infinite real- and Fourier-space lattice sums in…
Ewald summation is an important technique used to deal with long-range Coulomb interaction. While it is widely used in simulations of molecules and solid state materials, many important results are dispersed in literature and their…
We present a new method, in the following called MMM2D, to accurately calculate the electrostatic energy and forces on charges being distributed in a two dimensional periodic array of finite thickness. It is not based on an Ewald summation…
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…
Quasi two-dimensional Coulomb systems have drawn widespread interest. The reduced symmetry of these systems leads to complex collective behaviors, yet simultaneously poses significant challenges for particle-based simulations. In this…
Interacting quantum spin models are remarkably useful for describing different types of physical, chemical, and biological systems. Significant understanding of their equilibrium properties has been achieved to date, especially for the case…
Simulating the static and dynamic properties of semidilute polymer solutions with Brownian dynamics (BD) requires the computation of a large system of polymer chains coupled to one another through excluded-volume and hydrodynamic…
We develop a random batch Ewald (RBE) method for molecular dynamics simulations of particle systems with long-range Coulomb interactions, which achieves an $O(N)$ complexity in each step of simulating the $N$-body systems. The RBE method is…
I propose a method to calculate logarithmic interaction in two dimensions and coulomb interaction in three dimensions under periodic boundary conditions. This paper considers the case of a rectangular cell in two dimensions and an…
Yukawa potentials are often used as effective potentials for systems as colloids, plasmas, etc. When the Debye screening length is large, the Yukawa potential tends to the non-screened Coulomb potential ; in this small screening limit, or…
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…
Using the specific model of a system of like charged ions confined between two planar like charged surfaces, we compare the predictions for the energy and density profile of four simulation methods available to treat the long range Coulomb…
We present a technique to efficiently compute long-range interactions in systems with periodic boundary conditions. We extend the well-known Ewald method by using a linear combination of screening Gaussian charge distributions instead of…
In computational molecular science, calculation of electrostatic interactions involving charged atoms - the strongest interactions in condensed phases, is a major bottleneck. We propose a quantum-classical algorithm for fast, yet, accurate…