Plugin for Yambo

The AiiDA-yambo package (documentation here) provides support for the flagship MaX code Yambo. The plugin provides functionality to compute multiple properties availed by MBPT, including:

  • Quasiparticle energies within the GW approximation.
  • EELS and optical absorption spectra.
  • Dynamical polarizability of molecules.

As part of the plugin, support for recovery from various error conditions is present, including errors from queue time exhaustion, out of memory and parallelism  exceptions. This is true both for the code and its preprocessor P2Y.

Additionally, taking advantage of the workflow API,  the AiiDA-Yambo package provides a set of workflows, that can enable the automatic management of calculations, as well as automatic single and multi-dimensional convergence of parameters.

Automatic convergence of a G0W0 Yambo calculation using the aiida-yambo plugins and workflows, showing the history of a fully automated workflow that converges the simulation parameters using a 1-D search in a 4-D space. As a result, we can obtain (without user intervention) a highly accurate value of the fundamental gap of diamond (5.4 eV).