## 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 24

An alternative approach would be to accept in a limited way transitions which

correspond to an increase in cost in order to escape from local traps of the

its name ...

An alternative approach would be to accept in a limited way transitions which

correspond to an increase in cost in order to escape from local traps of the

**energy**landscape. This is exactly what the simulated annealing algorithm does;its name ...

Page 30

3.5.1

Temperature ... signals a change in the state of order of a system [3.3], i.e., in

optimization, means that the configuration is becoming frozen into a

minimum. Curves ...

3.5.1

**Energy**curves E(T) and <E(T)> For discrete problems**Energy**vs.Temperature ... signals a change in the state of order of a system [3.3], i.e., in

optimization, means that the configuration is becoming frozen into a

**energy**minimum. Curves ...

Page 36

22, 1-8 (1989) 6.3 Molecular conformation of molecular clusters Molecular

conformation of atomic clusters held together by two-body forces is usually

obtained theoretically by

interatomic ...

22, 1-8 (1989) 6.3 Molecular conformation of molecular clusters Molecular

conformation of atomic clusters held together by two-body forces is usually

obtained theoretically by

**energy**minimization of their geometry using simpleinteratomic ...

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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