Quantum Monte Carlo Compton profiles of solid and liquid lithium
Published in Phys. Rev. B, 2020
We calculated the momentum distribution n(k) of BCC lithium using all-electron QMC in the grand-canonical ensemble. Kinetic sum rule from finite-size corrected n(k) agrees with thermodynamic limit to 0.1 mha/e. BFD solid - liquid difference agrees well with experiment, but the pseudopotential Compton profile is too narrow due to lack of orthogonalization with core states.
Recommended citation: Y. Yang, N. Hiraoka, K. Matsuda, M. Holzmann, D. M. Ceperley, "Quantum Monte Carlo Compton profiles of solid and liquid lithium, " Phys. Rev. B 101, 165125 (2020).