Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Self-consistency in GWΓ formalism leading to quasiparticle-quasiparticle couplings

Journal Article · · Physical Review. B
 [1];  [2]
  1. Univ. of California, Santa Barbara, CA (United States); UCSB
  2. Univ. of California, Santa Barbara, CA (United States)
+ Show Author Affiliations
Within many-body perturbation theory, Hedin's formalism offers a systematic way to iteratively compute the self-energy Σ of any dynamically correlated interacting system, provided one can evaluate the interaction vertex Γ exactly. This is, however, impossible, in general, for it involves the functional derivative of Σ with respect to the Green's function. Here, we analyze the structure of this derivative, splitting it into four contributions and outlining the type of quasiparticle interactions that each of them generate. Moreover, we show how, in the implementation of self-consistency, the action of these contributions can be classified into two: A quantitative renormalization of previously included interaction terms and the inclusion of qualitatively distinct interaction terms through successive functional derivatives of Γ itself. Implementing this latter type of self-consistency can extend the validity of perturbative approximations based on Hedin's equations toward the high interaction limit, as we show in the example of the Hubbard dimer. Furthermore, our analysis also provides a unifying perspective on the perturbation theory landscape, showing how the T-matrix approach is completely contained in Hedin's formalism.
Research Organization:
Univ. of California, Santa Barbara, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR). Scientific Discovery through Advanced Computing (SciDAC)
Grant/Contract Number:
AC02-05CH11231; SC0022198
OSTI ID:
1897682
Journal Information:
Physical Review. B, Journal Name: Physical Review. B Journal Issue: 16 Vol. 106; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

References (47)

ImprovedSCF convergence acceleration journal January 1982
Convergence acceleration of iterative sequences. the case of scf iteration journal July 1980
Photoemission and inverse photoemission spectroscopy of NiO journal December 1984
Interacting Electrons: Theory and Computational Approaches book June 2016
Real-Time Coupled-Cluster Approach for the Cumulant Green’s Function journal October 2020
Assessing the G0W0Γ0(1) Approach: Beyond G0W0 with Hedin’s Full Second-Order Self-Energy Contribution journal July 2021
GW Vertex Corrected Calculations for Molecular Systems journal September 2017
Stochastic GW Calculations for Molecules journal September 2017
Vertex Corrections to the Polarizability Do Not Improve the GW Approximation for the Ionization Potential of Molecules journal April 2019
Stochastic Vertex Corrections: Linear Scaling Methods for Accurate Quasiparticle Energies journal September 2019
Accurate Quasiparticle Spectra from the T-Matrix Self-Energy and the Particle–Particle Random Phase Approximation journal July 2017
Benchmarking the Starting Points of the GW Approximation for Molecules journal December 2012
Generalized molecular orbital tomography journal June 2011
Electron–plasmon and electron–magnon scattering in ferromagnets from first principles by combining GW and GT self-energies journal November 2021
Time-resolved photoelectron spectroscopy: from wavepackets to observables journal January 2011
The self-energy beyond GW: Local and nonlocal vertex corrections journal October 2009
High resolution zero kinetic energy photoelectron spectroscopy of benzene and determination of the ionization potential journal May 1987
Are multi-quasiparticle interactions important in molecular ionization? journal March 2021
Imaging the wave functions of adsorbed molecules journal December 2013
Unraveling intrinsic correlation effects with angle-resolved photoemission spectroscopy journal October 2020
The GW method journal March 1998
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem journal August 1965
High-resolution zero-kinetic-energy photoelectron spectroscopy of nitric oxide journal November 1987
Self-interaction in Green’s-function theory of the hydrogen atom journal March 2007
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies journal October 1986
GW Γ approximation for electron self-energies in semiconductors and insulators journal March 1994
Dynamical vertex approximation: A step beyond dynamical mean-field theory journal January 2007
First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications journal March 2011
GWapproximation with self-screening correction journal January 2012
Beyond the G W approximation: Combining correlation channels journal April 2012
Satellite band structure in silicon caused by electron-plasmon coupling journal May 2015
Multiplicity of solutions to G W -type approximations journal September 2015
Self-consistent solution of Hedin's equations: Semiconductors and insulators journal May 2017
Beyond the random phase approximation with a local exchange vertex journal July 2018
Ionization Potentials of Solids: The Importance of Vertex Corrections journal March 2014
Real-Time GW : Toward an Ab Initio Description of the Ultrafast Carrier and Exciton Dynamics in Two-Dimensional Materials journal January 2022
First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators journal September 1985
Accurate Exchange-Correlation Potential for Silicon and Its Discontinuity on Addition of an Electron journal June 1986
Systematic Vertex Corrections through Iterative Solution of Hedin's Equations Beyond the GW Approximation journal February 1998
First-Principles T -Matrix Theory with Application to the 6 eV Satellite in Ni journal March 1998
Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections journal December 2007
Quasiparticle spectra from molecules to bulk journal March 2018
Nonlinear response in the cumulant expansion for core-level photoemission journal July 2020
Tiling with triangles: parquet and GWγ methods unified journal February 2021
Electronic excitations: density-functional versus many-body Green’s-function approaches journal June 2002
Reconstruction of Molecular Orbital Densities from Photoemission Data journal September 2009
The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy journal July 2019

Similar Records

Full self-consistency versus quasiparticle self-consistency in diagrammatic approaches: Exactly solvable two-site Hubbard model
Journal Article · Tue Jul 21 20:00:00 EDT 2015 · Journal of Physics. Condensed Matter · OSTI ID:1221921
Fermi-liquid theory and divergences of the two-particle irreducible vertex in the periodic Anderson lattice
Journal Article · Sun Apr 05 20:00:00 EDT 2020 · Physical Review B · OSTI ID:1631022
Full versus quasiparticle self-consistency in vertex-corrected GW approaches
Journal Article · Tue Jan 18 19:00:00 EST 2022 · Physical Review B · OSTI ID:1841109

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
Electronic structure
GW method
Many-body techniques
Perturbation theory