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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Common terms and phrases
additional algorithm allows analysis angle applications approach atoms average beam Bragg calculated cell combinatorial optimization configuration constant coordinates correction corresponding cost counts cross-section crystal deconvolution defined density dependent described detector determined diffraction direct display distribution effects elastic scattering energy error estimate example experiment experimental Figure final Fourier function give given inelastic intensity ISIS known limit magnetic Maximum Entropy measured method neutron neutron scattering normalization obtained optimization parameters particular peak performed Phys physical plot positive possible powder presented prior probability problem procedure radial distribution functions range reconstruction References refinement reflections resolution sample scale scan shown shows simulated annealing single solution space spectrum standard statistical structure factor temperature transfer transform unit usually vanadium vector wavelength