Quantum Monte Carlo calculation of Compton profiles of solid lithium

Details Quantum Monte Carlo calculation of Compton profiles of solid lithium Quantum Monte Carlo calculation of Compton profiles of solid lithium

1998-08-11

arxiv.org/abs/cond-mat/9808114v1

Physics

Condensed Matter

submitted to Phys. Rev. B

Scientific paper

10.1103/PhysRevB.59.7907

Recent high resolution Compton scattering experiments in lithium have shown significant discrepancies with conventional band theoretical results. We present a pseudopotential quantum Monte Carlo study of electron-electron and electron-ion correlation effects on the momentum distribution of lithium. We compute the correlation correction to the valence Compton profiles obtained within Kohn-Sham density functional theory in the local density approximation and determine that electronic correlation does not account for the discrepancy with the experimental results. Our calculations lead do different conclusions than recent GW studies and indicate that other effects (thermal disorder, core-valence separation etc.) must be invoked to explain the discrepancy with experiments.

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