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.

Related Input Variables

basic:

• gwr_chi_algo GWR CHI ALGOrithm.
• gwr_nstep GWR Number of self-consistent STEPs
• gwr_ntau GWR Number of TAU points.
• gwr_rpa_ncut GWR RPA Number of CUToff
• gwr_sigma_algo GWR SIGMA ALGOrithm.
• gwr_task GWR TASK
• gwr_tolqpe GWR TOLerance on the difference of the QP Energies

useful:

• gwr_boxcutmin GWR BOX CUT-off MINimum
• gwr_max_hwtene GWR MAX Head Wings Transition ENErgy

expert:

• gwr_np_kgts GWR Number of Processors for K-vectors, G-vectors, Tau-points, Spin.
• gwr_ucsc_batch GWR Unit Cell, Supercell BATCH SIZE.

Selected Input Files

No input file associated to this topic.

Tutorials

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