GW tutorial on HPC

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Revision as of 18:02, 13 February 2023 by Fulvio (talk | contribs) (Created page with "This tutorial takes you through the entirety of a GW calculation for monolayer MoS2 on a HPC system, covering: * Physical meaning of the computed quantities * Input file description * 2D-system specific information * Parameter convergence * Parallel strategies * GPU calculation * Full GW band structure The results of this tutorial, as well as the cluster submission scripts needed, are provided as an example for the VEGA cluster. Remember to adapt your submission script...")
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This tutorial takes you through the entirety of a GW calculation for monolayer MoS2 on a HPC system, covering:

  • Physical meaning of the computed quantities
  • Input file description
  • 2D-system specific information
  • Parameter convergence
  • Parallel strategies
  • GPU calculation
  • Full GW band structure

The results of this tutorial, as well as the cluster submission scripts needed, are provided as an example for the VEGA cluster. Remember to adapt your submission scripts and the other cluster-specific instructions to your machine!

The full tutorial can be accessed here.

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