GWR

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 [Liu2016] and related references. An overview is available in the tutorial An overview of the GWR code.

This implementation relies on the minimax time-frequency grids available in the GreenX library [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

• An overview of the GWR code. Covers the motivation, requirements, formalism, workflow.
• First tutorial on GWR. Still under development at the time of writing. Quasi-particle band structure of silicon in the GW approximation.