How to mesh up Ewald sums (I): A theoretical and numerical comparison of various particle mesh routines

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 investigate three algorithms for the FFT-accelerated Ewald sum, which attracted a widespread attention, namely, the so-called particle-particle-particle-mesh (P3M), particle mesh Ewald (PME) and smooth PME method. We present a unified view of the underlying techniques and the various ingredients which comprise those routines. Additionally, we offer detailed accuracy measurements, which shed some light on the influence of several tuning parameters and also show that the existing methods -- although similar in spirit -- exhibit remarkable differences in accuracy. We propose combinations of the individual components, mostly relying on the P3M approach, which we regard as most flexible.Comment: 18 pages, 8 figures included, revtex styl

How Close to Two Dimensions Does a Lennard-Jones System Need to Be to Produce a Hexatic Phase?

We report on a computer simulation study of a Lennard-Jones liquid confined in a narrow slit pore with tunable attractive walls. In order to investigate how freezing in this system occurs, we perform an analysis using different order parameters. Although some of the parameters indicate that the system goes through a hexatic phase, other parameters do not. This shows that to be certain whether a system has a hexatic phase, one needs to study not only a large system, but also several order parameters to check all necessary properties. We find that the Binder cumulant is the most reliable one to prove the existence of a hexatic phase. We observe an intermediate hexatic phase only in a monolayer of particles confined such that the fluctuations in the positions perpendicular to the walls are less then 0.15 particle diameters, i. e. if the system is practically perfectly 2d

Continuous and discrete Clebsch variational principles

The Clebsch method provides a unifying approach for deriving variational principles for continuous and discrete dynamical systems where elements of a vector space are used to control dynamics on the cotangent bundle of a Lie group \emph{via} a velocity map. This paper proves a reduction theorem which states that the canonical variables on the Lie group can be eliminated, if and only if the velocity map is a Lie algebra action, thereby producing the Euler-Poincar\'e (EP) equation for the vector space variables. In this case, the map from the canonical variables on the Lie group to the vector space is the standard momentum map defined using the diamond operator. We apply the Clebsch method in examples of the rotating rigid body and the incompressible Euler equations. Along the way, we explain how singular solutions of the EP equation for the diffeomorphism group (EPDiff) arise as momentum maps in the Clebsch approach. In the case of finite dimensional Lie groups, the Clebsch variational principle is discretised to produce a variational integrator for the dynamical system. We obtain a discrete map from which the variables on the cotangent bundle of a Lie group may be eliminated to produce a discrete EP equation for elements of the vector space. We give an integrator for the rotating rigid body as an example. We also briefly discuss how to discretise infinite-dimensional Clebsch systems, so as to produce conservative numerical methods for fluid dynamics

Hierarchy of integrable Hamiltonians describing of nonlinear n-wave interaction

In the paper we construct an hierarchy of integrable Hamiltonian systems which describe the variation of n-wave envelopes in nonlinear dielectric medium. The exact solutions for some special Hamiltonians are given in terms of elliptic functions of the first kind.Comment: 17 page

The optimal P3M algorithm for computing electrostatic energies in periodic systems

We optimize Hockney and Eastwood's Particle-Particle Particle-Mesh (P3M) algorithm to achieve maximal accuracy in the electrostatic energies (instead of forces) in 3D periodic charged systems. To this end we construct an optimal influence function that minimizes the RMS errors in the energies. As a by-product we derive a new real-space cut-off correction term, give a transparent derivation of the systematic errors in terms of Madelung energies, and provide an accurate analytical estimate for the RMS error of the energies. This error estimate is a useful indicator of the accuracy of the computed energies, and allows an easy and precise determination of the optimal values of the various parameters in the algorithm (Ewald splitting parameter, mesh size and charge assignment order).Comment: 31 pages, 3 figure

An integrable shallow water equation with peaked solitons

We derive a new completely integrable dispersive shallow water equation that is biHamiltonian and thus possesses an infinite number of conservation laws in involution. The equation is obtained by using an asymptotic expansion directly in the Hamiltonian for Euler's equations in the shallow water regime. The soliton solution for this equation has a limiting form that has a discontinuity in the first derivative at its peak.Comment: LaTeX file. Figure available from authors upon reques

A minimal no-radiation approximation to Einstein's field equations

An approximation to Einstein's field equations in Arnowitt-Deser-Misner (ADM) canonical formalism is presented which corresponds to the magneto-hydrodynamics (MHD) approximation in electrodynamics. It results in coupled elliptic equations which represent the maximum of elliptic-type structure of Einstein's theory and naturally generalizes previous conformal-flat truncations of the theory. The Hamiltonian, in this approximation, is identical with the non-dissipative part of the Einsteinian one through the third post-Newtonian order. The proposed scheme, where stationary spacetimes are exactly reproduced, should be useful to construct {\em realistic} initial data for general relativistic simulations as well as to model astrophysical scenarios, where gravitational radiation reaction can be neglected.Comment: 9 page

ON NON-RIEMANNIAN PARALLEL TRANSPORT IN REGGE CALCULUS

We discuss the possibility of incorporating non-Riemannian parallel transport into Regge calculus. It is shown that every Regge lattice is locally equivalent to a space of constant curvature. Therefore well known-concepts of differential geometry imply the definition of an arbitrary linear affine connection on a Regge lattice.Comment: 12 pages, Plain-TEX, two figures (available from the author

NASA technology utilization survey on composite materials

NASA and NASA-funded contractor contributions to the field of composite materials are surveyed. Existing and potential non-aerospace applications of the newer composite materials are emphasized. Economic factors for selection of a composite for a particular application are weight savings, performance (high strength, high elastic modulus, low coefficient of expansion, heat resistance, corrosion resistance,), longer service life, and reduced maintenance. Applications for composites in agriculture, chemical and petrochemical industries, construction, consumer goods, machinery, power generation and distribution, transportation, biomedicine, and safety are presented. With the continuing trend toward further cost reductions, composites warrant consideration in a wide range of non-aerospace applications. Composite materials discussed include filamentary reinforced materials, laminates, multiphase alloys, solid multiphase lubricants, and multiphase ceramics. New processes developed to aid in fabrication of composites are given