Advertisement

Scalable PPPM method for long-range interactions in many particle systems

  • J. V. L. Beckers
  • C. P. Lowe
  • M. T. C. Elhorst
Posters
Part of the Lecture Notes in Computer Science book series (LNCS, volume 1067)

Abstract

We describe results obtained from a new implementation of Hockney's Particle-Particle Particle-Mesh (PPPM) method for simulating many particle systems interacting via long-range Coulombic potentials. Rather than taking the usual approach, solving Poisson's equation by means of a Fourier transformation, we used an iterative Poisson solver. In a molecular dynamics (MD) simulation the solution from the previous time-step is a very good starting point for the next solution. This reduces the number of iterations per time-step to acceptable values. The iterative scheme has a complexity O(N), and in contrast with the Fourier transform based approach, it is easily implemented on a parallel architecture with a minimum of communication overhead.

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    P.P. Ewald, Ann Phys 64, 253 (1921)Google Scholar
  2. 2.
    L. Greengard and V. Roklhlin, J Comput Phys 73, 325 (1987)Google Scholar
  3. 3.
    T. Darden, D. York and L. Pedersen. J Chem Phys 97, 10089 (1993)Google Scholar
  4. 4.
    H.G. Petersen J. Chem. Phys 103, 3668 (1995)Google Scholar
  5. 5.
    R.W. Hockney and J.W. Eastwood, Computer Simulation Using Particles (McGraw-Hill, NY, 1981)Google Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 1996

Authors and Affiliations

  • J. V. L. Beckers
    • 1
  • C. P. Lowe
    • 1
  • M. T. C. Elhorst
    • 1
  1. 1.Department of Applied PhysicsDelft University of TechnologyCJ, DelftThe Netherlands

Personalised recommendations