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Annalen der Physik

Cover Picture: Ann. Phys. 3–4/2012

Published Mar 21, 2012• 0 citations
Publisher

Abstract

A spectral weight conserving formalism for Fermionic thermal Green's functions is presented. The formalism requires a generalization of the Dyson equation and the Baym-Kadanoff-Luttinger-Ward functional for the free energy. The figure shows the spectral function A (details are given in the article, see Fig. 2). Picture: M. Granath et al., pp. 147–152 in this issue.

DOI
10.1002/andp.201290003

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A spectral weight conserving formalism for Fermionic thermal Green's functions is presented. The formalism requires a generalization of the Dyson equation and the Baym-Kadanoff-Luttinger-Ward functional for the free energy. The figure shows the spectral function A (details are given in the article, see Fig. 2). Picture: M. Granath et al., pp. 147–152 in this issue.
Abstract We present a spectral weight conserving formalism for Fermionic thermal Green's functions that are discretized in imaginary time τ and thus periodic in imaginary (“Matsubara”) frequency i ωn. The formalism requires a generalization of the Dyson equation G (G0, Σ) and the Baym‐Kadanoff‐Luttinger‐Ward functional for the free energy β Ω = Γ (G). A conformal transformation is used to analytically continue the periodized Matsubara Green's function to real frequencies in a way that conserves the discontinuity at t = 0 of the corresponding real‐time Green's function. This allows numerical Green's function calculations of very high precision and it appears to give a well controlled convergent approximation in the τ discretization. The formalism is tested on dynamical mean field theory calculations of the paramagnetic Hubbard model.
This work describes a new formalism for Fermionic thermal Greens functions that are discretized in imaginary time. The discretization makes the thermal Greens function periodic in imaginary (Matsubara) frequency space and requires a generalisation of the Dyson equation and Luttinger-Ward-Baym-Kadanoff functional. A Pade method is used to perform an analytic continuation of the periodized Matsubara Greens function to real frequencies which conserves the spectral weight and thus the discontinuity of the corresponding real time Greens function at t = 0. Due to the Matsubara Greens function periodicity, the discrete imaginary frequency space is relatively small which allows calculations at the extremely high precision which is necessary to perform a reliable Pade fit. We use the method to compute the single particle spectral function and energy loss function for doped bilayer graphene in the two-band limit, described by parabolic dispersion and Coulomb interaction. Calculations are performed in both the random phase approximation (RPA) and the fully self-consistent GW approximation. The formalism is also applied to dynamical mean field the- ory calculations using iterated perturbation theory (IPT) for the paramagnetic Hubbard model.
I review the way the many-body Green functions are used to renormalize the perturbation theory of correlated fermions. The Green functions are introduced to implement systematically dynamical corrections to the static mean-field theory. The renormalizations enter the perturbation theory via self-consistent evaluations of one-particle and two-particle Green functions. The one-particle self-consistency is discussed within the Baym-Kadanoff construction. We point to an inherent dichotomy of the Baym-Kadanoff approach in the relation between one and two-particle Green functions. They are the Schwinger-Dyson equation, directly derived from the generating Luttinger-Ward functional, and the Ward identity. The latter imposes a severe restriction on the two-particle irreducible vertex and is not guaranteed in the Baym-Kadanoff approach. No approximate theory is capable to obey both relations. I further discuss the two-particle approach with two-particle renormalizations that offers a way to reconcile the Schwinger-Dyson equation and the Ward identity. The two-particle irreducible vertex from the critical Bethe-Salpeter equation becomes a generating functional in the two-particle renormalization of the perturbation theory. The irreducible vertex is used in the Ward identity to determine the order parameter beyond the critical point and in the Bethe-Salpeter equation representing the vertex of the Schwinger-Dyson equation to determine the spectral self-energy in such a way that the thermodynamic critical behavior from both equations is qualitatively the same. Finally, I discuss a static mean-field-like approximation with a renormalized effective interaction determined self-consistently that leads to a qualitatively correct description of strong electron correlations in impurity and lattice models.
The question of which non-interacting Green's function 'best' describes an interacting many-body electronic system is both of fundamental interest as well as of practical importance in describing electronic properties of materials in a realistic manner. Here, we study this question within the framework of Baym-Kadanoff theory, an approach where one locates the stationary point of a total energy functional of the one-particle Green's function in order to find the total ground-state energy as well as all one-particle properties such as the density matrix, chemical potential, or the quasiparticle energy spectrum and quasiparticle wave functions. For the case of the Klein functional, our basic finding is that minimizing the length of the gradient of the total energy functional over non-interacting Green's functions yields a set of self-consistent equations for quasiparticles that is identical to those of the quasiparticle self-consistent GW (QSGW) (van Schilfgaarde et al 2006 Phys. Rev. Lett. 96 226402-4) approach, thereby providing an a priori justification for such an approach to electronic structure calculations. In fact, this result is general, applies to any self-energy operator, and is not restricted to any particular approximation, e.g., the GW approximation for the self-energy. The approach also shows that, when working in the basis of quasiparticle states, solving the diagonal part of the self-consistent Dyson equation is of primary importance while the off-diagonals are of secondary importance, a common observation in the electronic structure literature of self-energy calculations. Finally, numerical tests and analytical arguments show that when the Dyson equation produces multiple quasiparticle solutions corresponding to a single non-interacting state, minimizing the length of the gradient translates into choosing the solution with largest quasiparticle weight.
The Generalized Kadanoff--Baym Ansatz with mean-field propagators is increasingly used to simulate non-equilibrium quantum fermionic and bosonic systems. Compared with the full Kadanoff--Baym equations, its mean-field propagators substantially reduce computational cost, enabling simulations with computational effort that scales linearly with propagation time. However, the time-diagonal structure of the Generalized Kadanoff--Baym Ansatz obscures spectral properties within the collision integral of the transport equation. Here, we recover and investigate these hidden spectral properties using the extended Generalized Kadanoff--Baym Ansatz. For a Hubbard cluster, we compare ground-state spectral functions obtained with the extended Generalized Kadanoff--Baym Ansatz against those from standard Kadanoff--Baym equations. At moderate interaction strengths, the spectral functions show good agreement. At large interaction strengths, however, significant deviations emerge, and the spectral function obtained with the extended Generalized Kadanoff--Baym Ansatz becomes negative. These results demonstrate that, despite its computational advantages, the Generalized Kadanoff--Baym Ansatz has important limitations in strongly interacting regimes and may produce unphysical spectral properties when interactions become sufficiently large.
It has been a long-standing problem in NNN-electron systems as to how to solve the Dyson equation with the quasiparticle wave functions defined as $\ensuremath{\langle}\phantom{\rule{0.16em}{0ex}}{\mathrm{\ensuremath{\Psi}}}_{0}^{N}\phantom{\rule{0.16em}{0ex}}|\phantom{\rule{0.16em}{0ex}}{\ensuremath{\psi}}_{s}(\mathbit{r})\phantom{\rule{0.16em}{0ex}}|\phantom{\rule{0.16em}{0ex}}{\mathrm{\ensuremath{\Psi}}}_{\ensuremath{\nu}}^{N+1}\phantom{\rule{0.16em}{0ex}}\ensuremath{\rangle}$ and $\ensuremath{\langle}\phantom{\rule{0.16em}{0ex}}{\mathrm{\ensuremath{\Psi}}}_{\ensuremath{\mu}}^{N\ensuremath{-}1}\phantom{\rule{0.16em}{0ex}}|\phantom{\rule{0.16em}{0ex}}{\ensuremath{\psi}}_{s}(\mathbit{r})\phantom{\rule{0.16em}{0ex}}|\phantom{\rule{0.16em}{0ex}}{\mathrm{\ensuremath{\Psi}}}_{0}^{N}\phantom{\rule{0.16em}{0ex}}\ensuremath{\rangle}$, which are not mutually orthogonal and have a norm less than 1. We show that quasiparticle wave functions without multiple excitations can exactly be normalized to unity owing to the Ward identity and the vertex function in $(\mathbit{q},{\ensuremath{\omega}}^{\ensuremath{'}}\ensuremath{-}\ensuremath{\omega})\ensuremath{\rightarrow}0$, although they are not necessarily mutually orthogonal. Since they satisfy an eigenvalue equation with the hermitized self-energy due to Baym-Kadanoff's conservation laws, the present theory can be regarded as an extension of the Kohn-Sham density functional theory, with correlated, interacting, one-electron orbitals.