Quantum Monte Carlo study of sodium

Ryo Maezono, M. D. Towler, Y. Lee, and R. J. Needs
Phys. Rev. B 68, 165103 – Published 14 October 2003
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Abstract

We report a variational and diffusion quantum Monte Carlo study of sodium. Pseudopotentials are used to represent the ion cores, and core-valence correlation effects are included by using a core polarization potential. When the core polarization potential is included we obtain an excellent value for the first ionization energy of the atom and a good value for the cohesive energy of the solid. Variational calculations of the occupied bandwidth give larger values than experiment, in agreement with recent sophisticated many-body calculations. Including the core polarization potential narrows the bandwidth slightly.

  • Received 19 May 2003

DOI:https://doi.org/10.1103/PhysRevB.68.165103

©2003 American Physical Society

Authors & Affiliations

Ryo Maezono

  • TCM Group, Cavendish Laboratory, University of Cambridge, Madingley Road, Cambridge CB3 0HE, United Kingdom
  • National Institute for Materials Science, Computational Materials Science Center, Sengen 1-2-1, Tsukuba, Ibaraki, 305-0047, Japan

M. D. Towler, Y. Lee, and R. J. Needs

  • TCM Group, Cavendish Laboratory, University of Cambridge, Madingley Road, Cambridge CB3 0HE, United Kingdom

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Vol. 68, Iss. 16 — 15 October 2003

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