### Abstract

A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered orbitals as basis functions is demonstrated exemplarily for the all-electron Fritz Haber Institute ab initio molecular simulations (FHI-aims) package. The convergence of the calculations with respect to numerical parameters is carefully investigated and a systematic comparison with finite-difference approaches is performed both for finite (molecules) and extended (periodic) systems. Finally, the scaling tests and scalability tests on massively parallel computer systems demonstrate the computational efficiency.

Original language | English |
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Pages (from-to) | 26–46 |

Journal | Computer Physics Communications |

Volume | 215 |

DOIs | |

Publication status | Published - 2017 |

MoE publication type | A1 Journal article-refereed |

### Keywords

- Atom-centered basis functions
- Density-function theory
- Density-functional perturbation theory
- Lattice dynamics

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## Cite this

*Computer Physics Communications*,

*215*, 26–46. https://doi.org/10.1016/j.cpc.2017.02.001