A Cartesian treecode for screened coulomb interactions
نویسندگان
چکیده
A treecode algorithm is presented for evaluating electrostatic potentials in a charged particle system undergoing screened Coulomb interactions in 3D. The method uses a farfield Taylor expansion in Cartesian coordinates to compute particle–cluster interactions. The Taylor coefficients are evaluated using new recurrence relations which permit efficient computation of high order approximations. Two types of clusters are considered, uniform cubes and adapted rectangular boxes. The treecode error, CPU time and memory usage are reported and compared with direct summation for randomly distributed particles inside a cube, on the surface of a sphere and on an 8-sphere configuration. For a given order of Taylor approximation, the treecode CPU time scales as OðN logNÞ and the memory usage scales as OðNÞ, where N is the number of particles. Results show that the treecode is well suited for non-homogeneous particle distributions as in the sphere and 8-sphere test cases. Published by Elsevier Inc.
منابع مشابه
A treecode algorithm for simulating electron dynamics in a Penning-Malmberg trap
A treecode algorithm is presented for computing the electrostatic potential and electric field in a system of charged particles. The algorithm is grid-free and with N particles it reduces the operation count to O(N logN), as opposed to O(N2) which is required for direct summation of pairwise interactions. The key idea is to replace the particle–particle interactions by particle– cluster interac...
متن کاملAn adaptive treecode for computing nonbonded potential energy in classical molecular systems
A treecode algorithm is presented for rapid computation of the nonbonded potential energy in classical molecular systems. The algorithm treats a general form of pairwise particle interaction with the Coulomb and London dispersion potentials as special cases. The energy is computed as a sum of group–group interactions using a variant of Appel’s recursive strategy. Several adaptive techniques are...
متن کاملA Multipole Based Treecode Using Spherical Harmonics for Potentials of the Form r-lambda
In this paper we describe an efficient algorithm for computing the potentials of the form r−λ where λ ≥ 1. This treecode algorithm uses spherical harmonics to compute multipole coefficients that are used to evaluate these potentials. The key idea in this algorithm is the use of Gegenbauer polynomials to represent r−λ in a manner analogous to the use of Legendre polynomials for the expansion of ...
متن کاملFast Evaluation of Multiquadric RBF Sums by a Cartesian Treecode
A treecode is presented for evaluating sums defined in terms of the multiquadric radial basis function (RBF), φ(x) = (|x|2 + c2)1/2, where x ∈ R3 and c ≥ 0. Given a set of N nodes, evaluating an RBF sum directly requires CPU time that scales like O(N2). For a given level of accuracy, the treecode reduces the CPU time to O(N logN) using a far-field expansion of φ(x). We consider two options for ...
متن کاملA treecode-accelerated boundary integral Poisson-Boltzmann solver for electrostatics of solvated biomolecules
We present a treecode-accelerated boundary integral (TABI) solver for electrostatics of solvated biomolecules described by the linear Poisson-Boltzmann equation. The method employs a wellconditioned boundary integral formulation for the electrostatic potential and its normal derivative on the molecular surface. The surface is triangulated and the integral equations are discretized by centroid c...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- J. Comput. Physics
دوره 228 شماره
صفحات -
تاریخ انتشار 2009