### Abstract

Language | English |
---|---|

Article number | 184101 |

Journal | Journal of Chemical Physics |

Volume | 143 |

Issue number | 18 |

Early online date | 9 Nov 2015 |

DOIs | |

Status | Published - 14 Nov 2015 |

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### Keywords

- cond-mat.mtrl-sci

### Cite this

**Crystal structure optimisation using an auxiliary equation of state.** / Jackson, Adam J.; Skelton, Jonathan M.; Hendon, Christopher H.; Butler, Keith T.; Walsh, Aron.

Research output: Contribution to journal › Article

*Journal of Chemical Physics*, vol. 143, no. 18, 184101. DOI: 10.1063/1.4934716

}

TY - JOUR

T1 - Crystal structure optimisation using an auxiliary equation of state

AU - Jackson,Adam J.

AU - Skelton,Jonathan M.

AU - Hendon,Christopher H.

AU - Butler,Keith T.

AU - Walsh,Aron

PY - 2015/11/14

Y1 - 2015/11/14

N2 - Standard procedures for local crystal-structure optimisation involve numerous energy and force calculations. It is common to calculate an energy-volume curve, fitting an equation of state around the equilibrium cell volume. This is a computationally intensive process, in particular for low-symmetry crystal structures where each isochoric optimisation involves energy minimisation over many degrees of freedom. Such procedures can be prohibitive for non-local exchange-correlation functionals or other 'beyond' density functional theory electronic structure techniques, particularly where analytical gradients are not available. We present a simple approach for efficient optimisation of crystal structures based on a known equation of state. The equilibrium volume can be predicted from one single-point calculation, and refined with successive calculations if required. The approach is validated for PbS, PbTe, ZnS and ZnTe using nine density functionals, and applied to the quaternary semiconductor Cu$_{2}$ZnSnS$_{4}$ and the magnetic metal-organic framework HKUST-1.

AB - Standard procedures for local crystal-structure optimisation involve numerous energy and force calculations. It is common to calculate an energy-volume curve, fitting an equation of state around the equilibrium cell volume. This is a computationally intensive process, in particular for low-symmetry crystal structures where each isochoric optimisation involves energy minimisation over many degrees of freedom. Such procedures can be prohibitive for non-local exchange-correlation functionals or other 'beyond' density functional theory electronic structure techniques, particularly where analytical gradients are not available. We present a simple approach for efficient optimisation of crystal structures based on a known equation of state. The equilibrium volume can be predicted from one single-point calculation, and refined with successive calculations if required. The approach is validated for PbS, PbTe, ZnS and ZnTe using nine density functionals, and applied to the quaternary semiconductor Cu$_{2}$ZnSnS$_{4}$ and the magnetic metal-organic framework HKUST-1.

KW - cond-mat.mtrl-sci

UR - http://dx.doi.org/10.1063/1.4934716

UR - http://dx.doi.org/10.6084/m9.figshare.1468388

U2 - 10.1063/1.4934716

DO - 10.1063/1.4934716

M3 - Article

VL - 143

JO - Journal of Chemical Physics

T2 - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 18

M1 - 184101

ER -