Neutron Scattering Data Analysis 1990, Proceedings of the Conference on Neutron Scattering, 14-16 March 1990, Rutherford Appleton Laboratory, UKM. W. Johnson |
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Page 34
... minimum of R in the multidimensional space of the independent atomic coordinates ; owing to the numerous local minima occuring in this space , local optimization methods ( e.g. least - squares ) are clearly inefficient for structure ...
... minimum of R in the multidimensional space of the independent atomic coordinates ; owing to the numerous local minima occuring in this space , local optimization methods ( e.g. least - squares ) are clearly inefficient for structure ...
Page 94
... Least squares refinement of the approximate crystal structure obtained from step 4 . The final two steps in structure solution are common to both single crystal and powder diffrac- tion experiments . The penultimate step is oversimply ...
... Least squares refinement of the approximate crystal structure obtained from step 4 . The final two steps in structure solution are common to both single crystal and powder diffrac- tion experiments . The penultimate step is oversimply ...
Page 226
... least - squares fit to the data . This is fine : in the Bayesian context , one chooses the hypothesis space ( or set of possible answers for ẞ ( z ) ) defined by the parameters of the functional model and assigns a uniform prior p.d.f. ...
... least - squares fit to the data . This is fine : in the Bayesian context , one chooses the hypothesis space ( or set of possible answers for ẞ ( z ) ) defined by the parameters of the functional model and assigns a uniform prior p.d.f. ...
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Acta Cryst algorithm applications approach atoms Bayesian beam Bragg peaks calculated configuration constraints coordinates corresponding cost function cross-section crystallographic Data Anal data analysis data set defined determined diffraction data diffractometer distribution elastic scattering energy error bars example experiment experimental Figure Fourier transform Gaussian GENIE GENIE-V3 histogram inelastic instrument intensity interpolation inverse ISIS likelihood function magnetic structure Markov chain matrix MaxEnt Reconstruction Maximum Entropy McGreevy measured method molecular MoO3 neutron diffraction neutron scattering normalisation normalization obtained optimisation optimization problems parameters Patterson map performed Phys plot positive powder diffraction presented at Neutron prior probability procedure quasielastic refinement reflectivity data resolution function ROTAX Rutherford Appleton Laboratory sample scan Scatt scattering law shown simulated annealing single crystal solution spectra spectrometer spectrum statistical structure factor symmetry temperature time-of-flight truncation UNIRAS unit cell vanadium vector wavelength workspace