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… (More)
DOI: 10.1002/1096-987X(20010130)22:2%3C208::AID-JCC8%3E3.0.CO;2-V

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Cite this paper

@article{Steiger2001LatticeSC, title={Lattice sum calculations for 1/rp interactions via multipole expansions and Euler summation}, author={Don Steiger and Rainer Glaser}, journal={Journal of Computational Chemistry}, year={2001}, volume={22}, pages={208-215} }