AiiDA QE Xspec

AiiDA plugin for core-level spectroscopy calculations with Quantum ESPRESSO.

Currently, the plugin supports the following calculations:

• X-ray absorption spectroscopy (XAS)

• X-ray photoelectron spectroscopy (XPS)

Contents:

• Installation
  • Requirements
  • Installation
• How-to guides
  • XANES spectra in AiiDAlab
  • XPS WorkChain
  • XPS spectra inside AiiDAlab

How to cite

If you use the package for research, please follow these links to:

• cite AiiDA

• cite AiiDAlab

• cite Quantum ESPRESSO

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Acknowledgements

We acknowledge support from:

• BIG-MAP project funded by the Horizon 2020 research and innovation programme (Grant No. 957189).

• MARVEL National Centre for Competency in Research funded by the Swiss National Science Foundation.

• MARKETPLACE project funded by Horizon 2020 under the H2020-NMBP-25-2017 call (Grant No. 760173).

• MaX European Centre of Excellence funded by the Horizon 2020 EINFRA-5 program (Grant No. 676598).

• DOME 4.0 project funded by the EU Horizon 2020 Research and Innovation Programme (Grant No. 953163).