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

Nonconvergence of the Feynman-Dyson diagrammatic perturbation expansion of propagators

Journal Article · · Physical Review A
 [1];  [2];  [3];  [4]
  1. University of Illinois at Urbana-Champaign, IL (United States); University of Illinois at Urbana-Champaign
  2. Nicolaus Copernicus University in Toru´n (Poland)
  3. Auburn University, AL (United States)
  4. University of Florida, Gainesville, FL (United States)
Using a general-order ab initio many-body Green’s function method, we numerically illustrate several pathological behaviors of the Feynman-Dyson diagrammatic perturbation expansion of one-particle many-body Green’s functions as electron Feynman propagators. (i) The perturbation expansion of the frequency-dependent self-energy is not convergent at the exact self-energy in many frequency domains. (ii) An odd-perturbation-order self-energy has a qualitatively wrong shape and, as a result, many roots of the corresponding Dyson equation are nonphysical in that the poles may be complex or residues can exceed unity or be negative. (iii) A higher even-order self-energy consists of vertical lines at many frequencies, predicting numerous phantom poles with zero residues. (iv) Infinite partial resummations of diagrams by vertex or edge renormalization tend to exacerbate these pathologies. (v) The nonconvergence is caused by the nonanalyticity of the rational-function form of the exact Green’s function at many frequencies, where the radius of convergence of its Taylor expansion is zero. Here, this is consistent with the fact that (vi) Padé approximants (power-series expansions of a rational function) can largely restore the correct shape and poles of the Green’s function. Nevertheless, not only does the nonconvergence render higher-order Feynman-Dyson diagrammatic perturbation theory useless for many lower-lying ionization or higher-lying electron-attachment states, but it also calls into question the validity of its combined use with the ansätze requiring the knowledge of all poles and residues. Such ansätze include the Galitskii-Migdal identity, the self-consistent Green’s function methods, and some models of the algebraic diagrammatic construction.
Research Organization:
University of Illinois at Urbana-Champaign, IL (United States)
Sponsoring Organization:
Air Force Office of Scientific Research (AFOSR); Polish National Science Center; USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0006028
OSTI ID:
2345279
Alternate ID(s):
OSTI ID: 2356891
Journal Information:
Physical Review A, Journal Name: Physical Review A Journal Issue: 5 Vol. 109; ISSN 2469-9926
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

References (151)

Dyson-corrected orbital energies for the perturbative treatment of electron correlation journal January 1998
Theoretical Aspects of Ionization Potentials and Photoelectron Spectroscopy: A Green's Function Approach book January 2007
The issues of size and charge consistency and the implications of translation symmetry in advanced Green's function theories journal January 2003
Continued Fractions and Upper and Lower Bounds in the Brillouin‐Wigner Perturbation Scheme journal November 1967
Padé approximants to physical properties via inner projections journal March 1971
Coupled cluster approach to the single-particle Green's function journal March 1992
Coupled cluster Green's function method: Working equations and applications journal October 1993
Electron propagator theory with the ground state correlated by the coupled-cluster method journal March 1993
Contour integrals in electron propagator theory journal February 1995
Electron propagator theory: an approach to prediction and interpretation in quantum chemistry: Electron propagator theory journal September 2012
Coupled-cluster theory and its equation-of-motion extensions: Coupled-cluster theory journal July 2011
Comparison of CEPA and CP-MET methods journal July 1981
Thermodynamic limit and size-consistent design journal June 2011
Improved decoupling procedure for green functions journal September 1967
Geometric approximation to two-particle green function for ethylene journal July 1970
Koopmans' theorem for inner-shell ionization journal October 1970
Moment-conserving decoupling of green functions via pade approximants journal December 1970
Comparison of high-order many-body perturbation theory and configuration interaction for H2O journal September 1977
A method for molecular ionization potentials journal December 1980
Is fifth-order MBPT enough? journal January 1985
Many body perturbation calculations and coupled electron pair models journal April 1979
Computational methods for the one-particle green's function journal April 1984
Relationship between one-electron green's function and quantum chemical theories journal September 1974
Analysis of third order contributions to equations of motion—green's function ionization potentials: Application to N2 journal March 1978
Self-consistent solution of the second-order Dyson equation for single-particle propagators, with application to the spectral functions of 48Ca journal August 1991
High-order coupled-cluster calculations through connected octuple excitations journal April 2000
High-order determinantal equation-of-motion coupled-cluster calculations for ionized and electron-attached states journal October 2000
Time-Independent Diagrammatic Approach to Perturbation Theory of Fermion Systems book January 1975
Molecular Electron Propagator Theory and Calculations book January 1981
Toward an Exact One–Electron Picture of Chemical Bonding book January 1999
Ammonia: the prototypical lone pair molecule journal July 1997
Recent progress in electron-propagator, extended-Koopmans-theorem and self-consistent-field approaches to the interpretation and prediction of electron binding energies book April 2022
Numerical evidence invalidating finite-temperature many-body perturbation theory book January 2019
Converging finite-temperature many-body perturbation theory in the grand canonical ensemble that conserves the average number of electrons book January 2019
Summation of Parquet diagrams as an ab initio method in nuclear structure calculations journal May 2011
Towards an exact correlated orbital theory for electrons journal December 2009
General solution to the Kohn–Luttinger nonconvergence problem journal August 2022
Single particle spectra based on modern effective interactions journal December 2006
Self-consistent Green's function method for nuclei and nuclear matter journal April 2004
Many – Body Methods in Chemistry and Physics book January 2009
Electron Propagator Self-Energies versus Improved GW100 Vertical Ionization Energies journal July 2022
Real-Time Equation-of-Motion Coupled-Cluster Cumulant Green’s Function Method: Heterogeneous Parallel Implementation Based on the Tensor Algebra for Many-Body Methods Infrastructure journal April 2023
A Regularized Second-Order Correlation Method from Green’s Function Theory journal June 2023
General-Order Many-Body Green’s Function Method journal March 2015
Efficient Temperature-Dependent Green’s Function Methods for Realistic Systems: Using Cubic Spline Interpolation to Approximate Matsubara Green’s Functions journal April 2016
Rigorous Ab Initio Quantum Embedding for Quantum Chemistry Using Green’s Function Theory: Screened Interaction, Nonlocal Self-Energy Relaxation, Orbital Basis, and Chemical Accuracy journal September 2016
Stochastic Self-Consistent Second-Order Green’s Function Method for Correlation Energies of Large Electronic Systems journal October 2017
Spin-Component-Scaled ΔMP2 Parametrization: Toward a Simple and Reliable Method for Ionization Energies journal July 2018
New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States journal April 2019
Approximate Green’s Function Coupled Cluster Method Employing Effective Dimension Reduction journal April 2019
Stochastic Vertex Corrections: Linear Scaling Methods for Accurate Quasiparticle Energies journal September 2019
Monte Carlo Second- and Third-Order Many-Body Green’s Function Methods with Frequency-Dependent, Nondiagonal Self-Energy journal October 2019
Electron Propagator Theory of Vertical Electron Detachment Energies of Anions: Benchmarks and Applications to Nucleotides journal January 2023
Anharmonic Phonon Dispersion in Polyethylene journal November 2020
Helical Organic and Inorganic Polymers journal April 2023
Reduced Partitioning Procedure in Configuration Interaction Studies. I. Ground States journal June 1972
Many‐Body Green's Functions for Finite, Nonuniform Systems: Applications to Closed Shell Atoms journal August 1972
Theory of electron affinities of small molecules journal June 1973
Reduced partitioning procedure in configuration interaction studies. II. Excited states journal August 1973
Atomic and molecular electronic spectra and properties from the electron propagator journal May 1974
Degenerate RS perturbation theory journal February 1974
On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods journal December 1966
The exchange-correlation potential in ab initio density functional theory journal January 2005
Self-consistent solution of the Dyson equation for atoms and molecules within a conserving approximation journal April 2005
Active-space equation-of-motion coupled-cluster methods for excited states of radicals and other open-shell systems: EA-EOMCCSDt and IP-EOMCCSDt journal October 2005
Higher-order equation-of-motion coupled-cluster methods for ionization processes journal August 2006
Efficient formulation and computer implementation of the active-space electron-attached and ionized equation-of-motion coupled-cluster methods journal December 2006
Higher-order equation-of-motion coupled-cluster methods for electron attachment journal April 2007
Rethinking linearized coupled-cluster theory journal April 2009
The quartic force field of H2O determined by many-body methods that include quadruple excitation effects journal July 1979
Critical test of equation-of-motion–Green’s function methods. I. Theory of higher order terms journal January 1980
Critical test of equation-of-motion–Green’s function methods. II. Comparison with configuration interaction results journal January 1980
A comparison between the Mo/ller–Plesset and Green’s function perturbative approaches to the calculation of the correlation energy in the many‐electron problem journal October 1990
The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties journal May 1993
Analytic energy derivatives for ionized states described by the equation‐of‐motion coupled cluster method journal November 1994
Description of core‐excitation spectra by the open‐shell electron‐attachment equation‐of‐motion coupled cluster method journal May 1995
On the size-dependence of the static self-energy in propagator calculations journal September 1995
Second‐order many‐body perturbation‐theory calculations in extended systems journal June 1996
Normal order and extended Wick theorem for a multiconfiguration reference wave function journal July 1997
A simple scheme for the direct calculation of ionization potentials with coupled-cluster theory that exploits established excitation energy methods journal November 1999
Stochastic evaluation of second-order Dyson self-energies journal April 2013
Second-order many-body perturbation expansions of vibrational Dyson self-energies journal July 2013
Many-body Green’s-function calculations on the electronic excited states of extended systems journal May 2000
Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory journal June 2014
Coupled-cluster representation of Green function employing modified spectral resolutions of similarity transformed Hamiltonians journal September 2014
Coupled cluster Green function: Model involving single and double excitations journal April 2016
One-particle many-body Green’s function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms journal July 2017
Monte Carlo explicitly correlated many-body Green’s function theory journal November 2018
Green’s function coupled cluster simulation of the near-valence ionizations of DNA-fragments journal January 2020
The eigenvalue problem for ‘‘arrow’’ matrices journal April 1984
Equation of motion coupled-cluster cumulant approach for intrinsic losses in x-ray spectra journal May 2020
Finite-temperature many-body perturbation theory in the grand canonical ensemble journal July 2020
Dyson-orbital concepts for description of electrons in molecules journal August 2020
Finite-temperature many-body perturbation theory for electrons: Algebraic recursive definitions, second-quantized derivation, linked-diagram theorem, general-order algorithms, and grand canonical and canonical ensembles journal September 2021
A new generation of diagonal self-energies for the calculation of electron removal energies journal November 2021
A new generation of non-diagonal, renormalized self-energies for calculation of electron removal energies journal September 2023
Variational structure of Luttinger–Ward formalism and bold diagrammatic expansion for Euclidean lattice field theory journal February 2018
On the Green's functions of quantized fields. II journal July 1951
Direct calculation of ionization energies: I. Closed shells† Supported by the Swedish Natural Sciences Research Council. journal October 1973
The two-particle-hole Tamm-Dancoff approximation (2ph-TDA) equations for closed-shell atoms and molecules journal June 1978
The two-particle-hole Tamm-Dancoff approximation (2ph-TDA) for atoms journal October 1981
One-body Green's function for atoms and molecules: theory and application journal February 1975
The GW method journal March 1998
Approximations for many-body Green's functions: insights from the fundamental equations journal January 2012
Unphysical and physical solutions in many-body theories: from weak to strong correlation journal September 2015
Skeleton series and multivaluedness of the self-energy functional in zero space-time dimensions journal October 2015
George Green and physics journal August 1993
Improved single-particle propagators in the theory of conjugated systems journal May 1965
Theory of Superconductivity journal December 1957
Ground-State Energy of a Many-Fermion System. II journal June 1960
Ground-State Energy of a Many-Fermion System journal April 1960
Conservation Laws and Correlation Functions journal October 1961
Self-Consistent Approximations in Many-Body Systems journal August 1962
Propagators for Alternant Hydrocarbon Molecules journal August 1965
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem journal August 1965
The S Matrix in Quantum Electrodynamics journal June 1949
The Radiation Theories of Tomonaga, Schwinger, and Feynman journal February 1949
Divergence of Perturbation Theory in Quantum Electrodynamics journal February 1952
Variation-Perturbation Expansions and Padé Approximants to the Energy journal March 1970
Low-temperature breakdown of many-body perturbation theory for thermodynamics journal January 2021
Beyond the random-phase approximation: A new approximation scheme for the polarization propagator journal November 1982
New approach to the one-particle Green's function for finite Fermi systems journal September 1983
Some aspects of self-consistent propagator theories journal March 1985
Coupled-cluster approaches with an approximate account of triexcitations and the optimized-inner-projection technique. III. Lower bounds to the ground-state correlation energy of cyclic-polyene model systems journal November 1990
Application of Many-Body Green's Functions to the Scattering and Bound-State Properties of Helium journal January 1973
Coupled-cluster Green's function: Analysis of properties originating in the exponential parametrization of the ground-state wave function journal December 2016
Self-consistency in GWΓ formalism leading to quasiparticle-quasiparticle couplings journal October 2022
Time-dependent approach to the calculation of spectral functions journal December 1978
Quasiparticle energy-band structures in semiconducting polymers: Correlation effects on the band gap in polyacetylene journal March 1983
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies journal October 1986
Fast second-order many-body perturbation method for extended systems journal August 2009
Critical metal-insulator transition and divergence in a two-particle irreducible vertex in disordered and interacting electron systems journal July 2014
Brueckner-Goldstone quantum Monte Carlo for correlation energies and quasiparticle energy bands of one-dimensional solids journal November 2014
Nonperturbative landscape of the Mott-Hubbard transition: Multiple divergence lines around the critical endpoint journal December 2016
Self-consistent Dyson equation and self-energy functionals: An analysis and illustration on the example of the Hubbard atom journal July 2017
Finite-temperature many-body perturbation theory in the canonical ensemble journal February 2020
Divergent Precursors of the Mott-Hubbard Transition at the Two-Particle Level journal June 2013
Nonexistence of the Luttinger-Ward Functional and Misleading Convergence of Skeleton Diagrammatic Series for Hubbard-Like Models journal April 2015
Breakdown of Traditional Many-Body Theories for Correlated Electrons journal August 2017
Total Binding Energies of Nuclei, and Particle-Removal Experiments journal January 1972
Correlated Prediction of the Photoelectron Spectrum of Polyethylene: Explanation of XPS and UPS Measurements journal October 1996
Space-Time Approach to Non-Relativistic Quantum Mechanics journal April 1948
Elements of the Brueckner-Goldstone Theory of Nuclear Matter journal October 1967
Equations-of-Motion Method and the Extended Shell Model journal January 1968
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions journal January 1996
Electronic excitations: density-functional versus many-body Green’s-function approaches journal June 2002
Coupled-cluster theory in quantum chemistry journal February 2007
Nuclear Methods and the Nuclear Equation of State book November 1999
SPECTROSCOPIC FACTORS IN 16 O AND NUCLEON ASYMMETRY journal April 2009
Theoretical Studies of Negative Molecular Ions journal October 1977
Quantum Statistical Mechanics book March 2018

Similar Records

General solution to the Kohn–Luttinger nonconvergence problem
Journal Article · Sun May 01 20:00:00 EDT 2022 · Chemical Physics Letters · OSTI ID:1866594

One-particle many-body Green’s function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms
Journal Article · Wed Jul 26 20:00:00 EDT 2017 · Journal of Chemical Physics · OSTI ID:1473852

Similarity-transformed equation-of-motion vibrational coupled-cluster theory
Journal Article · Sun Feb 04 19:00:00 EST 2018 · Journal of Chemical Physics · OSTI ID:1512936