Towards fully automatized GW band structure calculations: What we can learn from 60.000 self-energy evaluations

Abstract

We analyze a data set comprising 370 GW band structures composed of 61716 quasiparticle (QP) energies of two-dimensional (2D) materials spanning 14 crystal structures and 52 elements. The data results from PAW plane wave based one-shot G${}_0$W${}_0$@PBE calculations with full frequency integration. We investigate the distribution of key quantities like the QP self-energy corrections and renormalization factor $Z$ and explore their dependence on chemical composition and magnetic state. The linear QP approximation is identified as a significant error source and propose schemes for controlling and drastically reducing this error at low computational cost. We analyze the reliability of the $1/N_{\text{PW}}$ basis set extrapolation and find that is well-founded with narrow distributions of $r^2$ peaked very close to 1. Finally, we explore the validity of the scissors operator approximation concluding that it is generally not valid for reasonable error tolerances. Our work represents a step towards the development of automatized workflows for high-throughput G${}_0$W${}_0$ band structure calculations for solids.

arXiv comment11 pages, 9 figures, 1 table

References in corpus (22)

• The GW method
• AFLOW: An automatic framework for high-throughput materials discovery
• The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals
• Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides
• Low Hole Effective Mass p-type Transparent Conducting Oxides: Identification and Design Principles
• AiiDA: Automated Interactive Infrastructure and Database for Computational Science
• An exact Coulomb cutoff technique for supercell calculations
• The GW compendium: A practical guide to theoretical photoemission spectroscopy
• Truncation of Periodic Image Interactions for Confined Systems
• Fully selfconsistent GW calculations for molecules
• Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces
• Quasiparticle GW calculations for solids, molecules and 2D materials
• Unified description of ground and excited states of finite systems: the self-consistent GW approach
• GW quasi-particle spectra from occupied states only
• Predictive GW calculations using plane waves and pseudopotentials
• First-principles GW calculations for DNA and RNA nucleobases
• Ideal regularization of the Coulomb singularity in exact exchange by Wigner-Seitz truncated interactions: towards chemical accuracy in non-trivial systems
• Effect of Semicore Orbitals on the Electronic Band Gaps of Si, Ge, and GaAs within the GW Approximation
• Efficient many-body calculations of 2D materials using exact limits for the screened potential: Band gaps of MoS${}_2$, hBN, and phosphorene
• Accurate all-electron $G_0{W}_0$ quasiparticle energies employing the full-potential augmented planewave method
• High-throughput exploration of alloying as design strategy for thermoelectrics
• Simple vertex correction improves GW band energies of bulk and two-dimensional crystals

Cited by in corpus (4)

• Representing individual electronic states for machine learning GW band structures of 2D materials
• Accelerating core-level $GW$ calculations by combining the contour deformation approach with the analytic continuation of $W$
• Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows
• Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals