Regular Article
Relaxation of Crystals with the Quasi-Newton Method

https://doi.org/10.1006/jcph.1996.5612Get rights and content

Abstract

A quasi-Newton method is used to simultaneously relax the internal coordinates and lattice parameters of crystals under pressure. The symmetry of the crystal structure is preserved during the relaxation. From the inverse of the Hessian matrix, elastic properties, and some optical phonon frequencies at the Brillouin zone center can be estimated. The efficiency of the method is demonstrated for silicon test systems.

References (27)

  • V. Eyert

    J. Comput. Phys.

    (1996)
  • R.M. Dreizler et al.

    Density Functional Theory

    (1990)
  • J. Ihm et al.

    J. Phys. C

    (1979)
  • S.G. Louie

    Electronic Structure, Dynamics, and Quantum Structural Properties of Condensed Matter

    (1985)
  • O.H. Nielsen et al.

    Phys. Rev. B

    (1985)
  • R. Car et al.

    Phys. Rev. Lett.

    (1985)
  • R.M. Wentzcovitch et al.

    Phys. Rev. Lett.

    (1993)
  • M. Parrinello et al.

    Phys. Rev. Lett.

    (1980)
  • R.M. Wentzcovitch

    Phys. Rev. B

    (1991)
  • J. Furthmülle et al.

    Phys. Rev. B

    (1994)
  • J. Crain et al.

    Phys. Rev. B

    (1994)
  • S. Nosé et al.

    Mol. Phys.

    (1983)
  • W.H. Press

    Numerical Recipes

    (1992)
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