Exploring approximations to the GW self-energy ionic gradients

Abstract

The accuracy of the many-body perturbation theory GW formalism to calculate electron-phonon coupling matrix elements has been recently demonstrated in the case of a few important systems. However, the related computational costs are high and thus represent strong limitations to its widespread application. In the present study, we explore two less demanding alternatives for the calculation of electron-phonon coupling matrix elements on the many-body perturbation theory level. Namely, we test the accuracy of the static Coulomb-hole plus screened-exchange (COHSEX) approximation and further of the constant screening approach, where variations of the screened Coulomb potential W upon small changes of the atomic positions along the vibrational eigenmodes are neglected. We find this latter approximation to be the most reliable, whereas the static COHSEX ansatz leads to substantial errors. Our conclusions are validated in a few paradigmatic cases: diamond, graphene and the C60 fullerene. These findings open the way for combining the present many-body perturbation approach with efficient linear-response theories.

References in corpus (25)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Phonons and related properties of extended systems from density-functional perturbation theory
• The GW method
• Yambo: an \textit{ab initio} tool for excited state calculations
• Superconductivity in Fullerides
• Ab initio calculation of excitonic effects in the optical spectra of semiconductors
• First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications
• Impact of the electron-electron correlation on phonon dispersions: failure of LDA and GGA functionals in graphene and graphite
• Quasiparticle and Optical Spectroscopy of Organic Semiconductors Pentacene and PTCDA from First Principles
• Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach
• First-principles GW calculations for DNA and RNA nucleobases
• Interplay of Coulomb and electron-phonon interactions in graphene
• Correlation-enhanced electron-phonon coupling: Applications of GW and screened hybrid functional to bismuthates, chloronitrides, and other high Tc superconductors
• Excited-state Forces within a First-principles Green's Function Formalism
• Verification of first-principles codes: comparison of total energies, phonon frequencies, electron-phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo
• Electron-phonon coupling in the C60 fullerene within the many-body GW approach
• Giant non-adiabatic effects in layer metals: Raman spectra of intercalated graphite explained
• Phonon surface mapping of graphite: disentangling quasi--degenerate phonon dispersions
• Neutral and charged excitations in carbon fullerenes from first-principles many-body theories
• Many-body Green's function GW and Bethe-Salpeter study of the optical excitations in a paradigmatic model dipeptide
• Molecular fingerprints in the electronic properties of crystalline organic semiconductors: from experiment to theory
• Enhanced Static Approximation to the Electron Self-Energy Operator for Efficient Calculation of Quasiparticle Energies
• Vibronic coupling in C${}_{60}^{-}$ anion revisited: Precise derivations from photoelectron spectra and DFT calculations
• Coupled plasmon - phonon excitations in extrinsic monolayer graphene

Cited by in corpus (18)

• Electron-phonon interactions from first principles
• Electron-Phonon Coupling from $\text{Ab Initio}$ Linear-Response Theory within the $GW$ Method: Correlation-Enhanced Interactions and Superconductivity in Ba${}_{1-x}$K${}_x$BiO${}_3$
• Anharmonic stabilization and band gap renormalization in the perovskite CsSnI${}_3$
• Low-order Scaling $G_0{W}_0$ by Pair Atomic Density Fitting
• Correlation effects on electron-phonon coupling in semiconductors: many-body theory along thermal lines
• GW100: A Slater Type Orbital Perspective
• Unmasking the Origin of Kinks in the Photoemission Spectra of Cuprate Superconductors
• Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies
• Coulomb-Engineered Heterojunctions and Dynamical Screening in Transition Metal Dichalcogenide Monolayers
• Potential energy surfaces without unphysical discontinuities: the Coulomb-hole plus screened exchange approach
• A coupled cluster framework for electrons and phonons
• Electron-phonon coupling from GW perturbation theory: Practical workflow combining BerkeleyGW, ABINIT, and EPW
• Excitons under strain: light absorption and emission in strained hexagonal boron nitride
• Analytic $G_0{W}_0$ gradients based on a double-similarity transformation equation-of-motion coupled-cluster treatment
• Full configuration interaction quantum Monte Carlo for coupled electron--boson systems and infinite spaces
• Electronic conductivity in anharmonic crystals: Phonon dephasing in the electron-phonon interaction
• First-principles predictions of carrier mobility with record accuracy using GW perturbation theory
• Electron correlation in semiconductors and insulators via symbolic regression