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 24
... temperature slowly , especially in the vicinity of the crystallization temperature ; the reduction of the temperature confines the system to a smaller and smaller region of the configuration space but , if carried out slowly enough ...
... temperature slowly , especially in the vicinity of the crystallization temperature ; the reduction of the temperature confines the system to a smaller and smaller region of the configuration space but , if carried out slowly enough ...
Page 27
... temperature is then calculated as : To = k . ( < E2 > - < E > 2 ) 1/2 where k is computed [ 5.7 ] assuming a normal cost distribution at high temperature . If To is chosen such that a configuration whose cost is 30 worse than the ...
... temperature is then calculated as : To = k . ( < E2 > - < E > 2 ) 1/2 where k is computed [ 5.7 ] assuming a normal cost distribution at high temperature . If To is chosen such that a configuration whose cost is 30 worse than the ...
Page 30
... Temperature plots often show similar curves which , in the high temperature regime , can be approximated [ 5.1 ] as < E ( T ) > < E ( ∞ ) > - σ2 ( T ) / T where o2 ( T ) = < E2 ( T ) > - < E ( T ) > 2 is the variance of the cost ...
... Temperature plots often show similar curves which , in the high temperature regime , can be approximated [ 5.1 ] as < E ( T ) > < E ( ∞ ) > - σ2 ( T ) / T where o2 ( T ) = < E2 ( T ) > - < E ( T ) > 2 is the variance of the cost ...
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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