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Publication Detail
Calculation of properties of crystalline lithium hydride using correlated wave function theory
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Nolan SJ, Gillan MJ, Alfe D, Allan NL, Manby FR
  • Publisher:
    AMER PHYSICAL SOC
  • Publication date:
    10/2009
  • Journal:
    PHYS REV B
  • Volume:
    80
  • Issue:
    16
  • Print ISSN:
    1098-0121
  • Language:
    EN
  • Keywords:
    AB-INITIO, HARTREE-FOCK, BASIS-SETS, NEUTRON-DIFFRACTION, ENERGY, SOLIDS, TRANSFORMATION, ACCURACY, PRESSURE, PACKAGE
  • Addresses:
    Nolan, SJ
    Univ Bristol
    Ctr Computat Chem
    Sch Chem
    Bristol
    BS8 1TS
    Avon
    England

    UCL
    Dept Phys & Astron
    London
    WC1E 6BT
    England

    UCL
    Dept Earth Sci
    London
    WC1E 6BT
    England
Abstract
The lattice parameter, bulk modulus, and cohesive energy of lithium hydride are calculated to very high accuracy through a combination of periodic and finite-cluster electronic structure calculations. The Hartree-Fock contributions are taken from earlier work in which plane-wave calculations were corrected for pseudo-potential errors. Molecular electronic structure calculations on finite clusters are then used to compute the correlation contributions and finite-size effects are removed through the hierarchical scheme. The systematic improvability of the molecular electronic structure methods makes it possible to converge the static cohesive energy to within a few tenths of a millihartree. Zero-point energy contributions are determined from density functional theory phonon frequencies. All calculated properties of lithium hydride and deuteride agree with empirical observations to within experimental uncertainty.
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London Centre for Nanotechnology
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