Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intensities from force constants.
Allow Euphonic powder map calculation to be called from Abins Mantid Algorithms for coherent scattering without the incoherent approximation.
This presents some UI challenges as different models are used for different parts of the spectrum. At this stage we do not propose to enumerate coherent scattering of multi-phonon contributions. A reasonable UI then might be that the user selects:
Where multi-phonon terms are always in the incoherent approximation.
Even here there is some abiguity if the user selects, e.g. (None, incoherent approximation, 10). Should the order-1 coherent spectrum be calculated in the DOS-like approximation or by numerical averaging with inhoherent approximation?
These UI issues make this a good candidate for an "Abins 2" feature
ajjackson
commented
9 months ago
Allow Euphonic powder map calculation to be called from Abins Mantid Algorithms for coherent scattering without the incoherent approximation.
This presents some UI challenges as different models are used for different parts of the spectrum. At this stage we do not propose to enumerate coherent scattering of multi-phonon contributions. A reasonable UI then might be that the user selects:
Incoherent scattering method (None, DOS-like analytic, numerical averaging) Coherent scattering method (None, incoherent approximation, numerical averaging) Quantum orders (1, 2, 10) Multi-phonon method (Almost-isotropic order-2, all-orders-isotropic)
Where multi-phonon terms are always in the incoherent approximation.
Even here there is some abiguity if the user selects, e.g. (None, incoherent approximation, 10). Should the order-1 coherent spectrum be calculated in the DOS-like approximation or by numerical averaging with inhoherent approximation?
These UI issues make this a good candidate for an "Abins 2" feature