Coupled cluster approach to the single-particle Green's function

Diagrammatic and Coupled Cluster techniques are used to develop an approach to the single-particle Green's function G which concentrates on G directly rather than first approximating the irreducible self-energy and then solving Dyson's equation. As a consequence the ionization and attachment parts of the Green's function satisfy completely decoupled sets of equations. The proposed Coupled Cluster Green's Function method (CCGF) is intimately connected to both Coupled Cluster Linear Response Theory (CCLRT) and the Normal Coupled Cluster Method (NCCM). These relations are discussed in detail. © 1992 John Wiley & Sons, Inc.

[1]  Henrik Koch,et al.  Coupled cluster response functions , 1990 .

[2]  B. T. Pickup,et al.  Direct calculation of ionization energies , 1973 .

[3]  J. Nichols,et al.  Multiconfigurational electron propagator (MCEP) ionization potentials for general open shell systems , 1984 .

[4]  J. Baker.  EOM/Propagator ionization potentials: Extension of the excitation operator manifold , 1983 .

[5]  E. Dalgaard.  Expansion and completeness theorems for operator manifolds , 1979 .

[6]  J. Arponen,et al.  Variational principles and linked-cluster exp S expansions for static and dynamic many-body problems , 1983 .

[7]  Josef Paldus,et al.  Time-Independent Diagrammatic Approach to Perturbation Theory of Fermion Systems , 1975 .

[8]  Debashis Mukherjee,et al.  A response-function approach to the direct calculation of the transition-energy in a multiple-cluster expansion formalism , 1979 .

[9]  R. Bartlett.  Coupled-cluster approach to molecular structure and spectra: a step toward predictive quantum chemistry , 1989 .

[10]  R. Bartlett,et al.  Molecular applications of multireference coupled‐cluster methods using an incomplete model space: Direct calculation of excitation energies , 1988 .

[11]  Trygve Helgaker,et al.  Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H2O , 1990 .

[12]  R. Bartlett,et al.  Transformation of the Hamiltonian in excitation energy calculations: Comparison between Fock‐space multireference coupled‐cluster and equation‐of‐motion coupled‐cluster methods , 1991 .

[13]  D. Yeager,et al.  The multiconfigurational spin‐tensor electron propagator method for determining vertical principal and shake‐up ionization potentials for open shell and highly correlated atoms and molecules , 1987 .

[14]  R. Bartlett,et al.  Multireference coupled-cluster methods using an incomplete model space: Application to ionization potentials and excitation energies of formaldehyde , 1987 .

[15]  Y. Öhrn,et al.  A superoperator derivation of the 2p—h TDA equations , 1979 .

[16]  Somnath Ghosh,et al.  A spin-adapted linear response theory in a coupled-cluster framework for direct calculation of spin-allowed and spin-forbidden transition energies , 1982 .

[17]  Y. Öhrn,et al.  Molecular Electron Propagator Theory and Calculations , 1981 .

[18]  D. Mukherjee,et al.  Application of cluster expansion techniques to open shells: Calculation of difference energies , 1984 .

[19]  Jeffrey Goldstone,et al.  Derivation of the Brueckner many-body theory , 1957, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.

[20]  M. R. Hoffmann.  A Full Coupled-Cluster Singles, Doubles, and Triples Model for the Description of Electron Correlation , 1984 .

[21]  J. Cizek.  On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell-Type Expansion Using Quantum-Field Theoretical Methods , 1966 .

[22]  O. Goscinski,et al.  Moment-conserving decoupling of green functions via pade approximants , 1970 .

[23]  Debashis Mukherjee,et al.  Application of linear response theory in a coupled cluster framework for the calculation of ionization potentials , 1981 .

[24]  R. L. Mills,et al.  MANY-BODY BASIS FOR THE OPTICAL MODEL , 1960 .

[25]  Rodney J. Bartlett,et al.  Fifth-Order Many-Body Perturbation Theory and Its Relationship to Various Coupled-Cluster Approaches* , 1986 .

[26]  R. Chaudhuri,et al.  The eigenvalue-independent partitioning technique in Fock space: an alternative route to open-shell coupled-cluster theory for incomplete model spaces , 1989 .

[27]  H. Monkhorst,et al.  Some aspects of the time-dependent coupled-cluster approach to dynamic response functions , 1983 .

[28]  Henry F. Schaefer,et al.  On the evaluation of analytic energy derivatives for correlated wave functions , 1984 .

[29]  Rodney J. Bartlett,et al.  Analytic energy derivatives in many‐body methods. I. First derivatives , 1989 .

[30]  Trygve Helgaker,et al.  Coupled cluster energy derivatives. Analytic Hessian for the closed‐shell coupled cluster singles and doubles wave function: Theory and applications , 1990 .

[31]  Stolarczyk,et al.  Coupled-cluster method in Fock space. I. General formalism. , 1985, Physical review. A, General physics.

[32]  Lorenz S. Cederbaum,et al.  New approach to the one-particle Green's function for finite Fermi systems , 1983 .

[33]  Rodney J. Bartlett,et al.  The equation-of-motion coupled-cluster method: Excitation energies of Be and CO , 1989 .

[34]  Julia E. Rice,et al.  Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: Theory and application , 1987 .