We propose two schemes for interpolation of the one-particle Green's function (GF) calculated within a coupled-cluster singles and doubles (CCSD) method for a periodic system. These schemes use Wannier orbitals for circumventing huge cost for a large number of sampled k points. One of the schemes is the direct interpolation, which obtains the GF straightforwardly by using Fourier transformation. The other is the self-energy-mediated interpolation, which obtains the GF via the Dyson equation. We apply the schemes to a LiH chain and trans-polyacetylene and examine their validity in detail. It is demonstrated that the direct-interpolated GFs suffer from numerical artifacts stemming from slow convergence of CCSD GFs in real space, while the self-energy-mediated interpolation provides more physically appropriate GFs due to the localized nature of CCSD self-energies. Our schemes are also applicable to other correlated methods capable of providing GFs.
The self-energy method for quantum impurity models expresses the correlation part of the self-energy in terms of the ratio of two Green's functions and allows for a more accurate calculation of equilibrium spectral functions than is possible directly from the one-particle Green's function [Bulla et al., J. Phys.: Condens. Matter 10, 8365 (1998)], for example, within the numerical renormalization group method. In addition, the self-energy itself is a central quantity required in the dynamical mean field theory of strongly correlated lattice models. Here, we show how to generalize the self-energy method to the time-dependent situation for the prototype model of strong correlations, the Anderson impurity model. We use the equation-of-motion method to obtain closed expressions for the local Green's function in terms of a time-dependent correlation self-energy, with the latter being given as a ratio of a one-particle time-dependent Green's function and a higher-order correlation function. We benchmark this self-energy approach to time-dependent spectral functions against the direct approach within the time-dependent numerical renormalization group method. The self-energy approach improves the accuracy of time-dependent spectral function calculations, and the closed-form expressions for the Green's function allow for a clear picture of the time evolution of spectral features at the different characteristic time scales. The self-energy approach is of potential interest also for other quantum impurity solvers for real-time evolution, including time-dependent density matrix renormalization group and continuous-time quantum Monte Carlo techniques.
On the basis of an exact perturbational expression for the interacting one-particle Green function
G corresponding to bosons / fermions in terms of the bare interaction potential
v and permanents / determinants of the non-interacting one-particle Green function
G0, we deduce four recursive perturbation expansions for the self-energy
Σ. With
W denoting the dynamic screened interaction potential, these perturbation expansions are identical to those of
Σ in terms of (i) self-energy diagrams and
(v,G0), (ii)
G-skeleton self-energy diagrams and
(v,G), (iii)
W-skeleton self-energy diagrams and
(W,G0), and (iv)
G- and
W-skeleton self-energy diagrams and
(W,G). For the calculation of
W, we rely on a similar exact perturbational expression for the interacting two-particle Green function
G2 as for
G. From this expression, we deduce four recursive perturbation expansions for the polarization function
P, necessary for the calculation of
W, that are similar to those for
Σ specified above. The correlation functions considered in this paper may be corresponding to ground states, and thermal ensemble of states. For thermal ensemble of states, we consider both the imaginary-time formalism of Matsubara, and the real-time formalism of thermo-field dynamics (TFD). The latter is advantageous for the direct calculation of dynamic correlation functions. In an appendix, we apply the formalisms presented in this paper to the Hubbard Hamiltonian for spin-
21 fermions on a lattice in arbitrary
d spatial dimensions. In two further appendices, we present methods and short programs for determining the
νth-order diagrams corresponding to the perturbation expansions of
G in terms of
(v,G0), and
Σ in terms of
(v,G0) and
(v,G) on the basis of the cycle decompositions of the elements of the symmetric group
S2ν.