An Optimally-Tuned Starting Point for Single-Shot $GW$ Calculations of Solids

Abstract

The dependence of ab initio many-body perturbation theory within the $GW$ approximation on the eigensystem used in calculating quasiparticle corrections limits this method's predictive power. Here, we investigate the accuracy of the recently developed Wannier-localized optimally tuned screened range-separated hybrid (WOT-SRSH) functional as a generalized Kohn-Sham starting point for single-shot $GW$ ($G_0{W}_0$) calculations for a range of semiconductors and insulators. Comparison to calculations based on well-established functionals, namely PBE, PBE0, and HSE, as well as to self-consistent $GW$ schemes and to experiment, shows that band gaps computed via $G_0{W}_0$@WOT-SRSH have a level of precision and accuracy that is comparable to that of more advanced methods such as quasiparticle self-consistent $GW$ (QS$GW$) and eigenvalue self-consistent $GW$ (ev$GW$). We also find that $G_0{W}_0$@WOT-SRSH improves the description of states deeper in the valence band manifold. Finally, we show that $G_0{W}_0$@WOT-SRSH significantly reduces the sensitivity of computed band gaps to ambiguities in the underlying WOT-SRSH tuning procedure.

References in corpus (13)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Quantum ESPRESSO toward the exascale
• Fractional charge perspective on the band-gap in density-functional theory
• Quasiparticle band structure based on a generalized Kohn-Sham scheme
• Quasiparticle self-consistent $GW$ method; a basis for the independent-particle approximation
• Self-consistent hybrid functional for condensed systems
• The GW compendium: A practical guide to theoretical photoemission spectroscopy
• A Benchmark of GW Methods for Azabenzenes: Is the GW Approximation Good Enough?
• Cubic scaling $GW$: towards fast quasiparticle calculations
• Automation methodologies and large-scale validation for $GW$, towards high-throughput $GW$ calculations
• Simple vertex correction improves GW band energies of bulk and two-dimensional crystals
• Tuning the range separation parameter in periodic systems