5. Real-Space and Multigrid Methods in Computational Chemistry

  1. Kenny B. Lipkowitz2 and
  2. Thomas R. Cundari3
  1. Thomas L. Beck

Published Online: 6 JAN 2009

DOI: 10.1002/9780470399545.ch5

Reviews in Computational Chemistry, Volume 26

Reviews in Computational Chemistry, Volume 26

How to Cite

Beck, T. L. (2009) Real-Space and Multigrid Methods in Computational Chemistry, in Reviews in Computational Chemistry, Volume 26 (eds K. B. Lipkowitz and T. R. Cundari), John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9780470399545.ch5

Editor Information

  1. 2

    Office of Naval Research, 875 North Randolph Street, Arlington, VA 22203-1995, USA

  2. 3

    Department of Chemistry, University of North Texas, Box 305070, Denton, Texas 76203-5070, USA

Author Information

  1. Department of Chemistry, Crosley Tower, University of Cincinnati, PO Box 210172, Cincinnati, OH 45221 USA

Publication History

  1. Published Online: 6 JAN 2009
  2. Published Print: 20 OCT 2008

ISBN Information

Print ISBN: 9780470388396

Online ISBN: 9780470399545

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Keywords:

  • computational chemistry - real-space and multigrid (MG) methods;
  • parallel cluster and message passing interface (MPI) coding;
  • Coulomb potential for molecular simulation

Summary

This chapter contains sections titled:

  • Introduction

  • Real-Space Basics

  • Multigrid Methods

  • Eigenvalue Problems

  • Linear Scaling for Electronic Structure?

  • Other Nonlinear Problems: The Poisson—Boltzmann and Poisson—Nernst—Planck Equations

  • Some Advice on Writing Multigrid Solvers

  • Applications of Multigrid Methods in Chemistry, Biophysics, and Materials Nanoscience

  • Existing Real-Space and Multigrid Codes

  • Some Speculations on the Future

  • Acknowledgments

  • References