相关论文: Electrostatics in Periodic Slab Geometries I

In a previous paper a method was developed to subtract the interactions due to periodically replicated charges (or other long-range entities) in one spatial dimension. The method constitutes a generalized "electrostatic layer correction"…

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…

We present a rigorous Ewald summation formula to evaluate the electrostatic interactions in two-dimensionally periodic planar interfaces of three-dimensional systems. By rewriting the Fourier part of the summation formula of the original…

We present a new approach to efficiently simulate electrolytes confined between infinite charged walls using a 3d Ewald summation method. The optimal performance is achieved by separating the electrostatic potential produced by the charged…

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 evaluation of the interaction between objects arranged on a lattice requires the computation of lattice sums. A scenario frequently encountered are systems governed by the Helmholtz equation in the context of electromagnetic scattering…

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…

The smooth particle mesh Ewald (SPME) method is the standard method for computing the electrostatic interactions in the molecular simulations. In this work, the multiple staggered mesh Ewald (MSME) method is proposed to boost the accuracy…

We present a simulation method to study electrolyte solutions in a dielectric slab geometry using a modified 3D Ewald summation. The method is fast and easy to implement, allowing us to rapidly resum an infinite series of image charges. In…

We present a fast and accurate method to calculate the electrostatic energy and forces of interacting particles with the boundary conditions appropriate to surfaces, i.e periodic in the two directions parallel to the surface and free in the…

We have extended the multilevel summation (MLS) method, originally developed to evaluate long-range Coulombic interactions in molecular dynamics (MD) simulations [Skeel et al., J. Comput. Chem., 23, 673 (2002)], to handle dispersion…

To minimise systematic errors in Monte Carlo simulations of charged particles, long range electrostatic interactions have to be calculated accurately and efficiently. Standard approaches, such as Ewald summation or the naive application of…

We carry out the Ewald summation for the Rotne-Prager-Yamakawa mobility tensor, the Oseen mobility tensor and further variations of both, relevant for the hydrodynamic interactions in colloidal suspensions, where all interacting particles…

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…

Simulating charged many-body systems has been a computational demanding task due to the long-range nature of electrostatic interaction. For the multi-scale model of electrolytes which combines the strengths of atomistic/continuum…

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…

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"…

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…

The constant potential molecular dynamics simulation method proposed by Siepmann and Sprik and reformulated later by Reed (SR-CPM) has been widely employed to investigate the metallic electrolyte/electrode interfaces, especially for…

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…