Ground-state properties of metallic lithium

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

Physica A: Statistical Mechanics and its Applications, 1989, vol. 156, issue 1, 144-168

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.

Date: 1989
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:156:y:1989:i:1:p:144-168

DOI: 10.1016/0378-4371(89)90114-3

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