Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective

Guido Petretto, Xavier Gonze, Geoffroy Hautier, Gian Marco Rignanese

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)

Abstract

The diffusion of large databases collecting different kind of material properties from high-throughput density functional theory calculations has opened new paths in the study of materials science thanks to data mining and machine learning techniques. Phonon calculations have already been employed successfully to predict materials properties and interpret experimental data, e.g. phase stability, ferroelectricity and Raman spectra, so their availability for a large set of materials will further increase the analytical and predictive power at hand. Moving to a larger scale with density functional perturbation calculations, however, requires the presence of a robust framework to handle this challenging task. In light of this, we automatized the phonon calculation and applied the result to the analysis of the convergence trends for several materials. This allowed to identify and tackle some common problems emerging in this kind of simulations and to lay out the basis to obtain reliable phonon band structures from high-throughput calculations, as well as optimizing the approach to standard phonon simulations.

Original languageEnglish
Pages (from-to)331-337
Number of pages7
JournalComputational Materials Science
Volume144
DOIs
Publication statusPublished - Mar 2018
Externally publishedYes

Keywords

  • Density functional perturbation theory
  • High-throughput
  • Phonons

Fingerprint

Dive into the research topics of 'Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective'. Together they form a unique fingerprint.

Cite this