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SYMMETRIC FUNCTIONS AND THE PHASE PROBLEM IN CRYSTALLOGRAPHY
, 2003
"... Abstract. The calculation of crystal structure from X-ray diffraction data requires that the phases of the “structure factors ” (Fourier coefficients) determined by scattering be deduced from the absolute values of those structure factors. Motivated by a question of Herbert Hauptman, we consider the ..."
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Abstract. The calculation of crystal structure from X-ray diffraction data requires that the phases of the “structure factors ” (Fourier coefficients) determined by scattering be deduced from the absolute values of those structure factors. Motivated by a question of Herbert Hauptman, we consider the problem of determining phases by direct algebraic means in the case of crystal structures with n equal atoms in the unit cell, with n small. We rephrase the problem as a question about multiplicative invariants for a particular finite group action. We show that the absolute values form a generating set for the field of invariants of this action, and consider the problem of making this theorem constructive and practical; the most promising approach for deriving explicit formulas uses SAGBI bases. 1.

