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We computed the Compton profile of solid and liquid lithium using quantumMonte Carlo (QMC) and compared with recent experimental measurements obtaininggood agreement. Importantly, we find it crucial to account for propercore-valence orthogonalization and to address density differences whencomparing with experiment. To account for disorder effects, we sampledfinite-temperature configurations using molecular dynamics (MD), then performeddiffusion Monte Carlo (DMC) simulations on each configuration. We usedSlater-Jastrow wavefunctions and grand-canonical twist-averaged boundaryconditions. A QMC pseudopotential correction, derived from an all-electron DMCsimulation of the perfect crystal was also used. Our calculations provide thefirst all-electron QMC benchmark for the Compton profile of lithium crystal andpseudopotential-corrected QMC Compton profiles for both the liquid and solid.

Quantum Monte Carlo Compton profiles of solid and liquid lithium