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arxiv 1912.12295 v1 pith:5A5KOS4T submitted 2019-12-27 cond-mat.mtrl-sci cond-mat.str-elphysics.comp-ph

Quantum Monte Carlo Compton profiles of solid and liquid lithium

classification cond-mat.mtrl-sci cond-mat.str-elphysics.comp-ph
keywords comptoncarloliquidlithiummontesolidaccountall-electron
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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We computed the Compton profile of solid and liquid lithium using quantum Monte Carlo (QMC) and compared 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 (MD), then performed diffusion Monte Carlo (DMC) simulations on each configuration. We used Slater-Jastrow wavefunctions 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 the first 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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