Related papers: Ewald summation technique for interaction site mod…
The electrostatic potential and energy of point charges in a real crystal, in the presence of thermal vibrations, is obtained as a special case of the Fourier method. Incorporating the role of thermal vibrations in electrostatic energy…
Dielectrically confined Coulomb systems are widely employed in molecular dynamics (MD) simulations. Despite extensive efforts in developing efficient and accurate algorithms for these systems, rigorous and accurate error estimates, which…
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…
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 an efficient Ewald method of molecular dynamics simulation for calculating the electrostatic interactions among charged and polar particles between parallel metallic plates, where we may apply an electric field with an arbitrary…
The evaluation of Coulomb forces is a difficult task. The summations that are involved converge only conditionally and care has to be taken in selecting the appropriate procedure to define the limits. The Ewald method is a standard method…
We present a clear and rigorous derivation of the Ewald-like method for calculation of the electrostatic energy of the systems infinitely periodic in two-dimensions and of finite size in the third dimension (slabs) which is significantly…
It is rigorously shown that the fluctuation formula, which is used in simulations to calculate the dielectric constant of interaction site models, corresponds to the reaction field with an individual site cut-off rather than with the usual…
Using Ewald's summation method we investigate collective electronic excitations (excitons) of ultracold atoms in parallel planar optical lattices including long range interactions. The exciton dispersion relation can then be suitably…
Machine learning interatomic potentials (MLIPs) often neglect long-range interactions, such as electrostatic and dispersion forces. In this work, we introduce a straightforward and efficient method to account for long-range interactions by…
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 formulate theoretical modeling approaches and develop practical computational simulation methods for investigating the non-equilibrium statistical mechanics of fluid interfaces with passive and active immersed particles. Our approaches…
A proper treatment of electrostatic interactions is crucial for the accurate calculation of forces in computer simulations. Electrostatic interactions are typically modeled using Ewald based methods, which have become one of the…
We examine the thermal fluctuations of the local electric field $E_k^{\rm loc}$ and the dipole moment $\mu_k$ in liquid water at $T=298$ K between metal walls in electric field applied in the perpendicular direction. We use analytic theory…
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…
For inhomogeneous systems with interfaces, the inclusion of long-range dispersion interactions is necessary to achieve consistency between molecular simulation calculations and experimental results. For accurate and efficient incorporation…
Different schemes for the treatment of long-ranged electrostatic interactions will be examined for water simulations using the polarizable fluctuating charge potential. Several different methods are compared, including Ewald sums, potential…
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…
Electrohydrodynamics is crucial in many nanofluidic and biotechnological applications. In such small scales, the complexity due to the coupling of fluid dynamics with the dynamics of ions is increased by the relevance of thermal…
This paper compares the Wolf method to the shifted forces (SF) method for efficient computer simulation of isotropic systems interacting via Coulomb forces, taking results from the Ewald summation method as representing the true behavior.…