Title

Lattice Sum Calculations for 1/rp Interactions via Multipole Expansions and Euler Summation

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

International Standard Serial Number (ISSN)

0192-8651; 1096-987X

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2001 Wiley-Blackwell, All rights reserved.

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