## Neutron Scattering Data Analysis 1990: Invited and Contributed Papers from the Conference on Neutron Scattering Data Analysis Held at The Rutherford Appleton Laboratory, Chilton, 14-16 March 1990 |

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Page 58

THE

assumed that there exists an ensemble of distributions, Njtk, and the k'th

distribution occurs with probability p*, with prior probabilities in The entropy of the

ensemble (1) ...

THE

**MONTE CARLO**APPROACH In the**Monte Carlo**(MC) approach it isassumed that there exists an ensemble of distributions, Njtk, and the k'th

distribution occurs with probability p*, with prior probabilities in The entropy of the

ensemble (1) ...

Page 59

It can also be solved by the

the undetermined multiplier which controls how well the x2 constraint is satisfied.

4. COMPARISON OF

It can also be solved by the

**Monte Carlo**technique as shown below. Again A isthe undetermined multiplier which controls how well the x2 constraint is satisfied.

4. COMPARISON OF

**MONTE CARLO**AND MAXIMUM ENTROPY In the Monte ...Page 165

Conference, Rutherford Appleton, 1990 165 Reverse

simulation: modelling structural disorder in crystals, glasses and liquids from

diffraction data R L McGreevyf, M A Howet, D A Keen} and K N Clausen§

tClarendon ...

Conference, Rutherford Appleton, 1990 165 Reverse

**Monte Carlo**(rmc)simulation: modelling structural disorder in crystals, glasses and liquids from

diffraction data R L McGreevyf, M A Howet, D A Keen} and K N Clausen§

tClarendon ...

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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 detector bank determined diffraction data diffractometer distribution function elastic scattering energy error bars example experiment experimental Figure Fourier transform Gaussian GENIE GENIE-V3 histogram inelastic instrument intensity inverse ISIS least squares likelihood function magnetic structure magnetisation density matrix MaxEnt reconstruction Maximum Entropy McGreevy measured method molecular Monte Carlo neutron diffraction neutron scattering normalisation normalization obtained optimisation optimization problems parameters Patterson map performed Phys plot positive powder diffraction presented at Neutron prior procedure quasielastic radial distribution functions refinement reflectivity data resolution function ROTAX Rutherford Appleton Laboratory sample scan scattering law shown simulated annealing single crystal solution spectra spectrometer spectrum statistical structure factor symmetry technique temperature time-of-flight truncation UNIRAS unit cell vanadium vector wavelength workspace