Reproducibility in $G_0{W}_0$ Calculations for Solids

Abstract

Ab initio many-body perturbation theory within the $GW$ approximation is a Green's function formalism widely used in the calculation of quasiparticle excitation energies of solids. In what has become an increasingly standard approach, Kohn-Sham eigenenergies, generated from a DFT calculation with a strategically-chosen exchange correlation functional ``starting point'', are used to construct $G$ and $W$, and then perturbatively corrected by the resultant $GW$ self-energy. In practice, there are several ways to construct the $GW$ self-energy, and these can lead to variations in predicted quasiparticle energies. For example, for ZnO and TiO${}_2$, reported $GW$ fundamental gaps can vary by more than 1 eV. In this work, we address the convergence and key approximations in contemporary $G_0{W}_0$ calculations, including frequency-integration schemes and the treatment of the Coulomb divergence in the exact-exchange term. We study several systems,and compare three different $GW$ codes: BerkeleyGW, Abinit and Yambo. We demonstrate, for the first time, that the same quasiparticle energies for systems in the condensed phase can be obtained with different codes, and we provide a comprehensive assessment of implementations of the $GW$ approximation.

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• All-electron Gaussian-based $G_0{W}_0$ for Valence and Core Excitation Energies of Periodic Systems
• Low-scaling $GW$ with benchmark accuracy and application to phosphorene nanosheets
• GPU Acceleration of Large-Scale Full-Frequency GW Calculations
• All-electron periodic $G_0{W}_0$ implementation with numerical atomic orbital basis functions: algorithm and benchmarks
• Fully Self-Consistent Finite-Temperature $GW$ in Gaussian Bloch Orbitals for Solids
• An Optimally-Tuned Starting Point for Single-Shot $GW$ Calculations of Solids
• Fully relativistic $GW$/Bethe-Salpeter calculations in BerkeleyGW: implementation, symmetries, benchmarking, and performance
• Frequency dependence in GW made simple using a multi-pole approximation
• Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals
• Electronic structure of TiSe${}_2$ from a quasi-self-consistent G${}_0$W${}_0$ approach
• Efficient full frequency GW for metals using a multipole approach for the dielectric screening
• Wannier Function Perturbation Theory: Localized Representation and Interpolation of Wavefunction Perturbation
• Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows
• Similarity of materials and data-quality assessment by fingerprinting
• The optical absorption in indirect semiconductor to semimetal PtSe2 arises from direct transitions
• Surface-plasmon properties of noble metals with exotic phases
• Pseudopotential Bethe-Salpeter calculations for shallow-core x-ray absorption near-edge structures: excitonic effects in Al2O3
• Efficient $GW$ band structure calculations using Gaussian basis functions and application to atomically thin transition-metal dichalcogenides