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A method for computing electron momentum densities and Compton profiles fromab initio calculations is presented. Reciprocal space is divided intooptimally-shaped tetrahedra for interpolation, and the linear tetrahedronmethod is used to obtain the momentum density and its projections such asCompton profiles. Results are presented and evaluated against experimental datafor Be, Cu, Ni, Fe3Pt, and YBa2Cu4O8, demonstrating the accuracy of our methodin a wide variety of crystal structures.

Calculating electron momentum densities and Compton profiles using the linear tetrahedron method