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Atomic Compton profiles within different exchange-only theories

Rajendra R. Zope·Manoj K. Harbola·Rajeev K. Pathak
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Abstract

The Impulse Compton Profiles (CP's) J(q) and the - expectation values for some inert gas atoms (He-Kr) are computed and compared within the Harbola-Sahni (HS), Hartree-Fock(HF) theories and a Self Interaction Corrected (SIC) density functional model. The Compton profiles for excited states of Helium atom are also calculated. While the calculated CP's are found to generally agree, they differ slightly from one another for small values of the Compton parameter q and are in good agreement for large q values. The expectation values within the three theories are also found to be comparable. The HS formalism seem to mimic HF reasonably well in the momentum space, establishing the logical consistency of the former.

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Rajendra R. Zope, Manoj K. Harbola, Rajeev K. Pathak. 1999-06-24. Atomic Compton profiles within different exchange-only theories. https://doi.org/10.1007/s100530050360

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