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Ground-state properties of metallic lithium

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  • Sugiyama, G.
  • Zerah, G.
  • Alder, B.J.

Abstract

Electronic properties of bulk lithium at zero temperature were calculated by the variational and diffusion many-body quantum Monte Carlo algorithm over the range from 20-fold expansion to 100-fold compression. Total energies, zero-pressure properties, pair distribution functions, and electron densities were determined, as well as the localization-delocalization regimes of the 1s core electrons at extreme pressures and of the 2s conduction electrons in expanded crystals (the metal-insulator transition). The accuracy of several trial wavefunctions was assessed. At normal pressures, trial wavefunctions consisting of simple analytic forms were more accurate and computationally efficient than those generated by band theory.

Suggested Citation

  • Sugiyama, G. & Zerah, G. & Alder, B.J., 1989. "Ground-state properties of metallic lithium," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 156(1), pages 144-168.
    • Handle: RePEc:eee:phsmap:v:156:y:1989:i:1:p:144-168
    DOI: 10.1016/0378-4371(89)90114-3
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    Cited by:

    1. Xiang Li & Zhe Li & Ji Chen, 2022. "Ab initio calculation of real solids via neural network ansatz," Nature Communications, Nature, vol. 13(1), pages 1-9, December.

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