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Monte Carlo Based Diffraction Simulation
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Debye-Waller support #12

Open CJ-Wright opened 10 years ago

CJ-Wright commented 10 years ago

Description

Debye-Waller factors are important for peak broadening, and describe the thermal motion/spacial disorder in the material. We need to include these as potential parameters or derive them from potential parameters (looking at you Uiso). Thus they will also need to be factored into the gradient for HMC.

Issues

CJ-Wright commented 9 years ago

From "Relationship between the atomic pair distribution function and small-angle scattering: implications for modeling of nanoparticles" Dw = exp(-1/2_sigma(i,j)__2_Q**2)

CJ-Wright commented 9 years ago

see this for the ADPs https://gist.github.com/CJ-Wright/78499229d7f802d9cab4

CJ-Wright commented 9 years ago

@sghose What math should we use for APDs. We seem to have a host of issues associated with the ensemble averaging of the ADPs. The math seems to require atoms beating against one another to have any broadening of the PDF peaks.

CJ-Wright commented 8 years ago

This is languishing in a branch will rebase to master and merge.