Lattice dynamics calculations based on density-functional perturbation theory in real space

Honghui Shang*, Christian Carbogno, Patrick Rinke, Matthias Scheffler

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

12 Citations (Scopus)
325 Downloads (Pure)

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 languageEnglish
Pages (from-to)26–46
JournalComputer Physics Communications
Volume215
DOIs
Publication statusPublished - 2017
MoE publication typeA1 Journal article-refereed

Keywords

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

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