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
... approach to optimization given by SA provides a new method of automatic crystal structure determination . A non negligeable interest of this approach to structure determination and refinement ( in principle the algorithm does both at ...
... approach to optimization given by SA provides a new method of automatic crystal structure determination . A non negligeable interest of this approach to structure determination and refinement ( in principle the algorithm does both at ...
Page 58
... APPROACH In the Monte Carlo ( MC ) approach it is assumed that there exists an ensemble of distributions , Nj , k , and the k'th distribution occurs with probability P , with prior probabilities in b . The entropy of the ensemble ( 1 ) ...
... APPROACH In the Monte Carlo ( MC ) approach it is assumed that there exists an ensemble of distributions , Nj , k , and the k'th distribution occurs with probability P , with prior probabilities in b . The entropy of the ensemble ( 1 ) ...
Page 62
... APPROACH In order to develop a practical approach to the problems of deconvolution and Fourier inversion an heuristic argument is used here . There is an implicit assumption in most problems of physical interest that any given ...
... APPROACH In order to develop a practical approach to the problems of deconvolution and Fourier inversion an heuristic argument is used here . There is an implicit assumption in most problems of physical interest that any given ...
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Common terms and phrases
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