Quantum Monte Carlo Compton profiles of solid and liquid lithium

Yubo Yang (杨煜波), Nozomu Hiraoka, Kazuhiro Matsuda, Markus Holzmann, and David M. Ceperley
Phys. Rev. B 101, 165125 – Published 20 April 2020
PDFHTMLExport Citation

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.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
1 More
  • Received 29 January 2020
  • Accepted 19 March 2020

DOI:https://doi.org/10.1103/PhysRevB.101.165125

©2020 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Yubo Yang (杨煜波)1, Nozomu Hiraoka2, Kazuhiro Matsuda3, Markus Holzmann4,5, and David M. Ceperley1

  • 1Department of Physics, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA
  • 2National Synchrotron Radiation Research Center, Hsinchu 30076, Taiwan
  • 3Graduate School of Science, Kyoto University, Kyoto 606-8502, Japan
  • 4Univ. Grenoble Alpes, CNRS, LPMMC, 38000 Grenoble, France
  • 5Institut Laue Langevin, Boîte Postale 156, 38042 Grenoble Cedex 9, France

See Also

Direct observation of the momentum distribution and renormalization factor in lithium

N. Hiraoka, Y. Yang, T. Hagiya, A. Niozu, K. Matsuda, S. Huotari, M. Holzmann, and D. M. Ceperley
Phys. Rev. B 101, 165124 (2020)

Article Text (Subscription Required)

Click to Expand

Supplemental Material (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 101, Iss. 16 — 15 April 2020

Reuse & Permissions
Access Options
CHORUS

Article Available via CHORUS

Download Accepted Manuscript
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×