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ZhouHUB / pyIID

Monte Carlo Based Diffraction Simulation
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Grand Canonical Ensemble #25

Open CJ-Wright opened 9 years ago

CJ-Wright commented 9 years ago

Use the GCE to regulate the number of needed particles, allowing us to free the number of atoms as a parameter.

CJ-Wright commented 9 years ago

Also we should rewrite all the ensemble Monte Carlo simulations as ase.optimize objects, which bakes in some nice features

CJ-Wright commented 9 years ago

Need a way to weight the voxels to make acceptance more likely

CJ-Wright commented 9 years ago

Also, we should have a lattice GCMC simulation. In this simulation the positions of the atoms are fixed but atoms which are tagged a specific way will be allowed to swap element type. This will allow for composition disorder in otherwise ordered materials. Essentially this is a baby grand ensemble, with only certain types/classes of atoms allowed to fluctuate. We can also put this with the canonical ensemble to allow movement of the lattice without changing the lattice itself. This method could be particularly helpful for experiments which have some elemental specificity.