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Article
Lattice Sum Calculations for 1/rp Interactions via Multipole Expansions and Euler Summation
Journal of Computational Chemistry
  • Don Steiger
  • Rainer Glaser, Missouri University of Science and Technology
Abstract

A method is developed here for doing multiple calculations of lattice sums when the lattice structure is kept fixed, while the molecular orientations or the molecules within the unit cells are altered. The approach involves a two-step process. In the first step, a multipole expansion is factored in such a way as to separate the geometry from the multipole moments. This factorization produces a formula for generating geometry constants that uniquely define the lattice structure. A direct calculation of these geometry constants, for all but the very smallest of crystals, is computationally impractical. In the second step, an Euler summation method is introduced that allows for efficient calculation of the geometry constants. This method has a worst case computational complexity of O(( log N)2/N), where N is the number of unit cells. If the lattice sum is rapidly converging, then the computational complexity can be significantly less than N. Once the geometry constants have been calculated, calculating a lattice sum for a given molecule becomes computationally very fast. Millions of different molecular orientations or molecules can quickly be evaluated for the given lattice structure.

Department(s)
Chemistry
Keywords and Phrases
  • Crystal lattice,
  • Euler sum,
  • Lattice sum,
  • Multipole expansion,
  • Multipole moment
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2001 Wiley-Blackwell, All rights reserved.
Publication Date
12-1-2001
Publication Date
01 Dec 2001
Disciplines
Citation Information
Don Steiger and Rainer Glaser. "Lattice Sum Calculations for 1/rp Interactions via Multipole Expansions and Euler Summation" Journal of Computational Chemistry Vol. 22 Iss. 2 (2001) p. 208 - 215 ISSN: 0192-8651; 1096-987X
Available at: http://works.bepress.com/rainer-glaser/79/