1998/08/11 by Claudia Filippi, David M. Ceperley · 2 citations
Earth and Planetary Sciences · Physics and Astronomy · #Advanced Chemical Physics Studies #High-pressure geophysics and materials #Rare-earth and actinide compounds #cond-mat
paper · pdf · doi:10.1103/physrevb.59.7907
submitted to Phys. Rev. B
arxiv created 1998/08/11 · openalex publication_date 1999/03/15 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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 to 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.