Quantum Espresso


Quantum Espresso is a suite of open-source codes for electronic-structure calculations from first principles, based on density-functional theory, plane waves, and pseudopotentials, freely available online. Documentation of the code and its internal details can be found in the distributed software, and in the online forum (and its search engine).

The plugins of quantumespresso in AiiDA are not meant to completely automatize the calculation of the electronic properties. It is still required an underlying knowledge of how quantum espresso is working, which flags it requires, etc. A total automatization, if desired, has to be implemented at the level of a workflow.

Currently supported codes are:

  • PW: Ground state properties, total energy, ionic relaxation, molecular dynamics, forces, etc...
  • CP: Car-Parrinello molecular dynamics
  • PH: Phonons from density functional perturbation theory
  • Q2R: Fourier transform the dynamical matrices in the real space
  • Matdyn: Fourier transform the dynamical matrices in the real space

Moreover, support for further codes can be implemented adapting the namelist plugin.