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AiiDA Vibroscopy

  • GitHub
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  • Get started
  • Tutorials
    • Phonon band structure of Si
    • Dielectric properties of Si
    • Vibrational spectra of Si
    • Phonon and dielectric properties of AlAs
    • Infrared and Raman spectra using DFT+U+V
    • Clamped Pockels tensor of AlAs
  • Commands (CLI)

How-to guides

  • How-tos
    • Understand the input/builder structure
    • Post-process data
    • Protocols and overrides
    • How-to run workflows
      • DielectricWorkChain
      • NumericalDerivativesWorkChain
      • PhononWorkChain
      • HarmonicWorkChain
      • IRamanSpectraWorkChain
      • IntensitiesAverageWorkChain
  • Cite

Topic guides

  • Workflows
    • DielectricWorkChain
    • NumericalDerivativesWorkChain
    • PhononWorkChain
    • HarmonicWorkChain
    • IRamanSpectraWorkChain
    • IntensitiesAverageWorkChain
  • Formulation
  • On protocols and overrides
  • Conventions

Reference

  • Python API
  • .md

Workflows

Workflows#

  • DielectricWorkChain
  • NumericalDerivativesWorkChain
  • PhononWorkChain
  • HarmonicWorkChain
  • IRamanSpectraWorkChain
  • IntensitiesAverageWorkChain

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DielectricWorkChain

© Copyright 2023-2026, University of Bremen, Germany, U Bremen Excellence Chair. Paul Scherrer Institut, Switzerland, Laboratory of Materials Simulations. ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE, Switzerland, Laboratory of Theory and Simulation of Materials (THEOS)..