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IBM Journal of Research and Development
Article . 1987 . Peer-reviewed
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Fourier transforms that respect crystallographic symmetries

Authors: Auslander, Louis; Shenefelt, M.;

Fourier transforms that respect crystallographic symmetries

Abstract

The paper is based on the central idea underlying the so-called direct methods in crystal structure determination by X-ray diffraction. Because of constraints imposed by atomic structure and positive definiteness of the crystal density function, not all triply periodic functions can occur. This implies relations among the absolute values of the Fourier coefficients of the electron density measured in X-ray diffraction experiments. From those relations information about the phases of the Fourier coefficients can be obtained. The aim of the paper is to show that one can also take advantage from the additional restrictions imposed by invariance with respect to the space group G of the crystal (i.e. the group of Euclidean transformations leaving the crystal invariant). Actually, the problem is reduced to that of finite Fourier transforms of a set of G-invariant Fourier coefficients by applying to the crystal periodic boundary conditions, i.e. by taking the finite homomorphic image of the group of lattice translations. Performing the computation by sampling on \(N\times N\times N\) points, for N not too large, one can reduce the computation by a factor that is about the order of the group G and still be able to apply fast Fourier transform algorithms. In the paper the non-realistic case of \(N=5\) is considered as illustration. One of the authors (Mrs. M. Shenefelt) at the Large Scale Computing Center, New York is engaged in the implementation of an algorithm on space group invariant finite Fourier transforms.

Related Organizations
Keywords

Other geometric groups, including crystallographic groups, Fourier coefficients, Fourier series of functions with special properties, special Fourier series, crystal density function, crystal structure determination, space group, group of lattice translations, fast Fourier transform algorithms, Statistical mechanics of crystals, X-ray diffraction

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
8
Average
Top 10%
Average
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