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| description | authors |
|---|---|
| How to perform a GWR calculation | MG |
This page gives hints on how to perform GWR calculations
Introduction
A cubic scaling real-space imaginary-time algorithm for GW and RPA is available. See the theory in cite:Liu2016 and related references. An overview is available in the tutorial tutorial:gwr_intro.
This implementation relies on the minimax time-frequency grids available in the GreenX library cite:Azizi2023. At present, only norm-conserving pseudopotentials can be used. The implementation is restricted to non-magnetic materials, and without spin-orbit coupling. Still, different types of flows and algorithms (including self-consistency) are available, see gwr_task.
Activate it using optdriver=6, and specify gwr_task.
NOTE: GWR code is under active development and not yet ready for production runs.
Related Input Variables
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Selected Input Files
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Tutorials
- tutorial:gwr_intro. Covers the motivation, requirements, formalism, workflow.
- tutorial:gwr1. Still under development at the time of writing. Quasi-particle band structure of silicon in the GW approximation.