Quantum Monte Carlo Compton profiles of solid and liquid lithium

Yubo Yang, Nozomu Hiraoka, Kazuhiro Matsuda, Markus Holzmann, David M. Ceperley

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish (US)
Article number165125
JournalPhysical Review B
Volume101
Issue number16
DOIs
StatePublished - Apr 15 2020

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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