Editing Reverse Monte Carlo
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'''Reverse Monte Carlo''' (RMC) | '''Reverse Monte Carlo''' (RMC) is a variation of the standard [[Metropolis Monte Carlo]] method. It is used to produce a 3 dimensional atomic [[models |model]] that fits a set of measurements (neutron diffraction, X-ray-diffraction, EXAFS etc.). | ||
In addition to measured data a number of constraints based on prior knowledge of the system (for example, chemical bonding etc.) can be applied. Some examples are: | In addition to measured data a number of constraints based on prior knowledge of the system (for example, chemical bonding etc.) can be applied. Some examples are: | ||
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#repeat from step 5. | #repeat from step 5. | ||
When <math>\chi^2</math> have reached an equilibrium the configuration is saved and can be analysed. | When <math>\chi^2</math> have reached an equilibrium the configuration is saved and can be analysed. | ||
== References == | == References == | ||
#[http://dx.doi.org/10.1080/08927028808080958 R. L. McGreevy and L. Pusztai, "Reverse Monte Carlo Simulation: A New Technique for the Determination of Disordered Structures", Molecular Simulation, '''1''' pp. 359-367 (1988)] | |||
#[http://dx.doi.org/10.1088/0953-8984/13/46/201 R. L. McGreevy, "Reverse Monte Carlo modelling", Journal of Physics: Condensed Matter '''13''' pp. R877-R913 (2001)] | |||
#[http://dx.doi.org/10.1016/S1359-0286(03)00015-9 R. L. McGreevy and P. Zetterström, "To RMC or not to RMC? The use of reverse Monte Carlo modelling", Current Opinion in Solid State and Materials Science. '''7''' pp. 41-47 (2003)] | |||
#[http://dx.doi.org/10.1088/0953-8984/17/5/001 G. Evrard, L. Pusztai, "Reverse Monte Carlo modelling of the structure of disordered materials with RMC++: a new implementation of the algorithm in C++", Journal of Physics: Condensed Matter '''17''' pp. S1-S13 (2005)] | |||
[[Category:Monte Carlo]] | [[Category:Monte Carlo]] |