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Diffusion quantum Monte Carlo study of three-dimensional Wigner crystals

Drummond, Neil and Radnai, Z. and Trail, J. R. and Towler, M. D. and Needs, R. J. (2004) Diffusion quantum Monte Carlo study of three-dimensional Wigner crystals. Physical Review B, 69 (8). ISSN 1550-235X

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    Abstract

    We report diffusion quantum Monte Carlo calculations of three-dimensional Wigner crystals in the density range rs=100–150. We have tested different types of orbital for use in the approximate wave functions but none improve upon the simple Gaussian form. The Gaussian exponents are optimized by directly minimizing the diffusion quantum Monte Carlo energy. We have carefully investigated and sought to minimize the potential biases in our Monte Carlo results. We conclude that the uniform electron gas undergoes a transition from a ferromagnetic fluid to a body-centered-cubic Wigner crystal at rs=106±1. The diffusion quantum Monte Carlo results are compared with those from Hartree-Fock and Hartree theory in order to understand the role played by exchange and correlation in Wigner crystals. We also study “floating” Wigner crystals and give results for their pair-correlation functions.

    Item Type: Article
    Journal or Publication Title: Physical Review B
    Additional Information: © 2004 The American Physical Society
    Subjects: Q Science > QC Physics
    Departments: Faculty of Science and Technology > Physics
    ID Code: 55620
    Deposited By: ep_importer_pure
    Deposited On: 10 Jul 2012 10:11
    Refereed?: Yes
    Published?: Published
    Last Modified: 09 Apr 2014 23:45
    Identification Number:
    URI: http://eprints.lancs.ac.uk/id/eprint/55620

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