Quantum Monte Carlo Compton profiles of solid and liquid lithium

YB Yang and N Hiraoka and K Matsuda and M Holzmann and DM Ceperley, PHYSICAL REVIEW B, 101, 165125 (2020).

DOI: 10.1103/PhysRevB.101.165125

We computed the Compton profile of solid and liquid lithium using quantum Monte Carlo (QMC) and compared it with recent experimental measurements, obtaining good agreement. Importantly, we find it crucial to account for proper core-valence orthogonalization and to address density differences when comparing with experiment. To account for disorder effects, we sampled finite-temperature configurations using molecular dynamics, then performed diffusion Monte Carlo (DMC) simulations on each configuration. We used Slater-Jastrow wave functions and grand-canonical twist-averaged boundary conditions. A QMC pseudopotential correction, derived from an all-electron DMC simulation of the perfect crystal, was also used. Our calculations provide an all- electron QMC benchmark for the Compton profile of lithium crystal and pseudopotential-corrected QMC Compton profiles for both the liquid and solid.

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