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AiiDA Vibroscopy

 * GitHub

Ctrl+K
 * 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

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
    * aiida_vibroscopy
       * aiida_vibroscopy.calculations
          * aiida_vibroscopy.calculations.create_directional_kpoints
          * aiida_vibroscopy.calculations.numerical_derivatives_utils
          * aiida_vibroscopy.calculations.spectra_utils
          * aiida_vibroscopy.calculations.symmetry
      
       * aiida_vibroscopy.common
          * aiida_vibroscopy.common.constants
          * aiida_vibroscopy.common.properties
      
       * aiida_vibroscopy.data
          * aiida_vibroscopy.data.vibro_fp
          * aiida_vibroscopy.data.vibro_lr
          * aiida_vibroscopy.data.vibro_mixin
      
       * aiida_vibroscopy.utils
          * aiida_vibroscopy.utils.integration
          * aiida_vibroscopy.utils.broadenings
          * aiida_vibroscopy.utils.elfield_cards_functions
          * aiida_vibroscopy.utils.plotting
          * aiida_vibroscopy.utils.spectra
          * aiida_vibroscopy.utils.validation
      
       * aiida_vibroscopy.workflows
          * aiida_vibroscopy.workflows.dielectric
          * aiida_vibroscopy.workflows.phonons
          * aiida_vibroscopy.workflows.spectra

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 * .md
 * .pdf


AIIDA VIBROSCOPY


CONTENTS

 * AiiDA Vibroscopy
 * How to cite
 * Acknowledgements




AIIDA VIBROSCOPY#

An AiiDA plugin package for the calculation of infrared and Raman spectra and
harmonic phonons using Quantum ESPRESSO and Phonopy. Compute ab-initio
vibrational properties in automated fashion and with the use of any functional
(and pseudo-potential formalism as well!), such as traditional LDA and GGAs,
extended Hubbard functionals, hybrids and more!



--------------------------------------------------------------------------------

Get started

Instructions to install, configure and setup the plugin package.

To the installation guides

Tutorials

Easy examples to take the first steps with the plugin package.

To the tutorials


HOW TO CITE#

If you use this plugin for your research, please cite the following works:

> Lorenzo Bastonero and Nicola Marzari, Automated all-functionals infrared and
> Raman spectra, npj Computational Materials 10, 55 (2024)

> Sebastiaan. P. Huber, Spyros Zoupanos, Martin Uhrin, Leopold Talirz, Leonid
> Kahle, Rico Häuselmann, Dominik Gresch, Tiziano Müller, Aliaksandr V.
> Yakutovich, Casper W. Andersen, Francisco F. Ramirez, Carl S. Adorf, Fernando
> Gargiulo, Snehal Kumbhar, Elsa Passaro, Conrad Johnston, Andrius Merkys,
> Andrea Cepellotti, Nicolas Mounet, Nicola Marzari, Boris Kozinsky, and
> Giovanni Pizzi, AiiDA 1.0, a scalable computational infrastructure for
> automated reproducible workflows and data provenance, Scientific Data 7, 300
> (2020)

> Martin Uhrin, Sebastiaan. P. Huber, Jusong Yu, Nicola Marzari, and Giovanni
> Pizzi, Workflows in AiiDA: Engineering a high-throughput, event-based engine
> for robust and modular computational workflows, Computational Materials
> Science 187, 110086 (2021)

Please, also cite the underlying Quantum ESPRESSO and Phonopy codes references.


ACKNOWLEDGEMENTS#

We acknowledge support from:

The U Bremen Excellence Chair program funded within the scope of the Excellence
Strategy of Germany’s federal and state governments.



The MAPEX Center for Materials and Processes.



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Get started

Contents
 * AiiDA Vibroscopy
 * How to cite
 * Acknowledgements

© Copyright 2023-2024, University of Bremen, Germany, U Bremen Excellence Chair;
Authors: Lorenzo Bastonero. Paul Scherrer Institut, Switzerland, Laboratory of
Materials Simulations; Authors: Giovanni Pizzi. ECOLE POLYTECHNIQUE FEDERALE DE
LAUSANNE, Switzerland, Laboratory of Theory and Simulation of Materials (THEOS);
Authors: Nicola Marzari..