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Publication Detail
High-precision calculation of Hartree-Fock energy of crystals
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Gillan MJ, Alfe D, De Gironcoli S, Manby FR
  • Publisher:
    JOHN WILEY & SONS INC
  • Publication date:
    10/2008
  • Pagination:
    2098, 2106
  • Journal:
    J COMPUT CHEM
  • Volume:
    29
  • Issue:
    13
  • Print ISSN:
    0192-8651
  • Language:
    EN
  • Keywords:
    Hartree-Fock, crystals, solid, high accuracy, plane wave, pseudopotential, CORRELATED MOLECULAR CALCULATIONS, AUGMENTED-WAVE METHOD, GAUSSIAN-BASIS SETS, LITHIUM HYDRIDE, PERIODIC-SYSTEMS, SOLIDS
  • Addresses:
    Gillan, MJ
    UCL
    Mat Simulat Lab
    London
    WE1E 6BT
    England

    UCL
    London Ctr Nanotechnol
    London
    WE1H 0AH
    England

    UCL
    Dept Phys & Astron
    London
    WE1E 6BT
    England

    UCL
    Dept Earth Sci
    London
    WE1E 6BT
    England

    SISSA
    I-34014
    Trieste
    Italy
Abstract
When using quantum chemistry techniques to calculate the energetics of bulk crystals, there is a need to calculate the Hartree-Fock (HF) energy of the crystal at the basis-set limit. We describe a strategy for achieving this, which exploits the fact that the HF energy of crystals can now be calculated using pseudopotentials and plane-wave basis sets, an approach that permits basis-set convergence to arbitary precision. The errors due to the use of pseudopotentials are then computed from the difference of all-electron and pseudopotential total energies of atomic clusters, extrapolated to the bulk-crystal limit. The strategy is tested for the case of the LiH crystal, and it is shown that the HF cohesive energy can be converged with respect to all technical parameters to a precision approaching 0.1 mE(h) per atom. This cohesive energy and the resulting HF value of the equilibrium lattice parameter are compared with literature values obtained using Gaussian basis sets. (C) 2008 Wiley Periodicals. Inc.
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Dept of Earth Sciences
London Centre for Nanotechnology
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