GW method with the self-consistent Sternheimer equation

Abstract

We propose a novel approach to quasiparticle GW calculations which does not require the computation of unoccupied electronic states. In our approach the screened Coulomb interaction is evaluated by solving self-consistent linear-response Sternheimer equations, and the noninteracting Green's function is evaluated by solving inhomogeneous linear systems. The frequency-dependence of the screened Coulomb interaction is explicitly taken into account. In order to avoid the singularities of the screened Coulomb interaction the calculations are performed along the imaginary axis, and the results are analytically continued to the real axis through Pade' approximants. As a proof of concept we implemented the proposed methodology within the empirical pseudopotential formalism and we validated our implementation using silicon as a test case. We examine the advantages and limitations of our method and describe promising future directions.

18 pages, 6 figures

References in corpus (3)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Conserving GW scheme for nonequilibrium quantum transport in molecular contacts
• GW quasi-particle spectra from occupied states only

Cited by in corpus (59)

• Advanced capabilities for materials modelling with Quantum ESPRESSO
• First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications
• The GW compendium: A practical guide to theoretical photoemission spectroscopy
• Anisotropic Migdal-Eliashberg theory using Wannier functions
• GW quasiparticle band structures of stibnite, antimonselite, bismuthinite, and guanajuatite
• LaBH${}_8$: the first high-T${}_c$ low-pressure superhydride
• GW quasi-particle spectra from occupied states only
• Coulomb-hole summations and energies for GW calculations with limited number of empty orbitals: a modified static remainder approach
• GW quasiparticle band gap of the hybrid organic-inorganic perovskite CH${}_3$NH${}_3$PbI${}_3$: Effect of spin-orbit interaction, semicore electrons, and self-consistency
• Self-consistent GW: All-electron implementation with localized basis functions
• Origin of superconductivity and latent charge density wave in NbS${}_2$
• Superconductivity in sodalite-like yttrium hydride clathrates
• Towards GW Calculations on Thousands of Atoms
• Ab-initio Optimized Effective Potentials for Real Molecules in Optical Cavities: Photon Contributions to the Molecular Ground state
• Low-order Scaling $G_0{W}_0$ by Pair Atomic Density Fitting
• Band structures of plasmonic polarons
• Towards Fully Converged GW Calculations for Large Systems
• Full-Frequency GW without Frequency
• 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
• Quantitative Molecular Orbital Energies within a $G_0{W}_0$ Approximation
• GPU Acceleration of Large-Scale Full-Frequency GW Calculations
• Computing the Self-Consistent Field in Kohn-Sham Density Functional Theory
• Accelerating $GW$-Based Energy Level Alignment Calculations for Molecule-Metal Interfaces Using a Substrate Screening Approach
• Enhanced Static Approximation to the Electron Self-Energy Operator for Efficient Calculation of Quasiparticle Energies
• Calculating optical absorption spectra for large systems using linear-scaling density-functional theory
• On the combined use of GW approximation and cumulant expansion in the calculations of quasiparticle spectra: The paradigm of Si valence bands
• Ab initio calculation of spin fluctuation spectra using time dependent density functional perturbation theory, planewaves, and pseudopotentials
• Quasiparticle Levels at Large Interface Systems from Many-body Perturbation Theory: the XAF-GW method
• Self-consistent GW method: O(N) algorithm for polarizability and self energy
• Imaginary time, shredded propagator method for large-scale GW calculations
• Complex time, shredded propagator method for large-scale GW calculations
• Spectral Fingerprints of Electron-Plasmon Coupling
• Phonon Self-Energy Corrections: To Screen, or Not to Screen
• GW band structure of monolayer MoS2 using the SternheimerGW method and effect of dielectric environment
• The Wannier Function Software Ecosystem for Materials Simulations
• Frequency dependence in GW made simple using a multi-pole approximation
• Quasiparticle $GW$ band structures and Fermi surfaces of bulk and monolayer NbS${}_2$
• First-principles theory of infrared vibrational spectroscopy in metals and semimetals: application to graphite
• Analytic evaluation of the electronic self-energy in the GW approximation for two electrons on a sphere
• Efficient dielectric matrix calculations using the Lanczos algorithm for fast many-body $G_0{W}_0$ implementations
• Wannier Function Perturbation Theory: Localized Representation and Interpolation of Wavefunction Perturbation
• Enhanced thermoelectric performance in Ca substituted Sr3SnO
• Benchmarking exchange-correlation potentials with the mstar60 dataset: Importance of the nonlocal exchange potential for effective mass calculations in semiconductors
• Low Rank Approximation in $G_0{W}_0$ Approximation
• Ab initio modeling of superconducting alloys
• Scalable GW software for quasiparticle properties using OpenAtom
• Dielectric screening in extended systems using the self-consistent Sternheimer equation and localized basis sets
• Fast, efficient, and accurate dielectric screening using a local, real-space approach
• Insights on unconventional superconductivity in HfV${}_2$Ga${}_4$ and ScV${}_2$Ga${}_4$ from first principles electronic structure calculations
• Graphics Processing Unit acceleration of the Random Phase Approximation in the projector augmented wave method
• Performance of local orbital basis sets in the self-consistent Sternheimer method for dielectric matrices of extended systems
• Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals
• Ab initio electronic structure of quasi two-dimensional materials: a "native" gaussian--plane wave approach
• All electron GW with linearized augmented plane waves for metals and semiconductors
• Advancing Quantum Many-Body GW Calculations on Exascale Supercomputing Platforms
• Many-body perturbation theory with hybrid density functional theory starting points accelerated by adaptively compressed exchange
• Split representation of adaptively compressed polarizability operator
• Pole expansion for solving a type of parametrized linear systems in electronic structure calculations