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arXiv:cond-mat/9806121 · Physical review. B, Condensed matter

Spectra and total energies from self-consistent many-body perturbation theory

Arno Schindlmayr, Thomas J. Pollehn, Rex W. Godby

Published Nov 15, 1998• 51 citations
arXivHTMLPDF

Abstract

With the aim of identifying universal trends, we compare fully self-consistent electronic spectra and total energies obtained from the $\mathrm{GW}$ approximation with those from an extended $\mathrm{GW}\ensuremath{\Gamma}$ scheme that includes a nontrivial vertex function and the fundamentally distinct Bethe-Goldstone approach based on the T matrix. The self-consistent Green's function $G,$ as derived from Dyson's equation, is used not only in the self-energy but also to construct the screened interaction W for a model system. For all approximations we observe a similar deterioration of the spectrum, which is not removed by vertex corrections. In particular, satellite peaks are systematically broadened and move closer to the chemical potential. The corresponding total energies are universally raised, independent of the system parameters. Our results, therefore, suggest that any improvement in total energy due to self-consistency, such as for the electron gas in the $\mathrm{GW}$ approximation, may be fortuitous.

DOI
10.1103/physrevb.58.12684

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With the aim of identifying universal trends, we compare fully self-consistent electronic spectra and total energies obtained from the GW\mathrm{GW}GW approximation with those from an extended GW\ensuremathΓ\mathrm{GW}\ensuremath{\Gamma}GW\ensuremathΓ scheme that includes a nontrivial vertex function and the fundamentally distinct Bethe-Goldstone approach based on the T matrix. The self-consistent Green's function G,G,G, as derived from Dyson's equation, is used not only in the self-energy but also to construct the screened interaction W for a model system. For all approximations we observe a similar deterioration of the spectrum, which is not removed by vertex corrections. In particular, satellite peaks are systematically broadened and move closer to the chemical potential. The corresponding total energies are universally raised, independent of the system parameters. Our results, therefore, suggest that any improvement in total energy due to self-consistency, such as for the electron gas in the GW\mathrm{GW}GW approximation, may be fortuitous.
GWGWGW calculations with a fully self-consistent Green's function GGG and screened interaction WWW---based on the iterative solution of the Dyson equation---provide a consistent framework for the description of ground- and excited-state properties of interacting many-body systems. We show that for closed-shell systems self-consistent GWGWGW reaches the same final Green's function regardless of the initial reference state. Self-consistency systematically improves ionization energies and total energies of closed-shell systems compared to G0W0{G}_{0}{W}_{0}G0​W0​ based on Hartree-Fock and (semi)local density-functional theory. These improvements also translate to the electron density, as exemplified by an improved description of dipole moments, and permit us to assess the quality of ground-state properties such as bond lengths and vibrational frequencies.
The total energy and electron addition and removal spectra can, in principle, be obtained exactly from the one-body Green's function (GF). In practice, the GF is obtained from an approximate self-energy. In the framework of many-body perturbation theory, we derive different expressions that are based on an approximate self-energy, but that yield nevertheless, in principle, the exact exchange-correlation contribution to the total energy for any interaction strength. Response functions play a crucial role, which explains why, for example, ingredients from time-dependent density functional theory can be used to build these approximate self-energies. We show that the key requirement for obtaining exact results is the consistent combination of ingredients. Also when further approximations are made, as it is necessary in practice, this consistency remains the key to obtain good results. All findings are illustrated using the exactly solvable symmetric Hubbard dimer.
We introduce a scheme through which the ground-state electronic density n and total energy Ev [n] of inhomogeneous interacting systems can be determined in a self-consistent (SC) way. It is based on a SC perturbation expansion for the single-particle Green function G. Our employed expansion is argued to be valid under all conditions provided that the ground-state charge density of the interacting system is pure-state non-interacting v representable. The formalism discussed in this paper has been applied to a quasi-one-dimensional periodic system. It has even been possible to carry out SC calculations with the dynamically screened exchange diagram (the so-called GW diagram, where W is the dynamically screened electron-electron interaction function) for the self-energy operator Σ. A coherent mode of interpretation of a number of our results entails that the overwhelming success of the GW framework in relatively accurately reproducing the experimental energy gaps of a number of semiconductors and insulators may be a direct consequence of non-self-consistency effects; whereas a non-self-consistent calculation in our tests increases the value of the local-density approximation (LDA) gap in the range of 40–65% of the ‘experimental’ gaps, self-consistency effects reduce this range to 14–17%. The same line of argument leads us to conclude that, in our model, 26–35% of the LDA error in the gap energies is due to the absence of a well known discontinuity in the LDA exchange-correlation potential, and the remaining part is due to the Kohn-Sham eigenvalues not being identifiable with one-particle excitation energies. A natural conclusion that may be drawn from these observations is that a correct description of excitation energies (e.g. of the gap energy) cannot be achieved without including, at least approximately, the vertex part of Σ, which is entirely absent in the GW scheme.
We study the effects of local vertex corrections to the self energy of the electron gas. We find that a vertex derived from time-dependent density-functional theory can give accurate self energies without including the explicit time dependence of the exchange-correlation potential provided, however, that a proper decay at large momentum transfer (large q) is built into the vertex function. (The local-density approximation for the vertex fails badly.) Total energies are calculated from the Galitskii-Migdal formula and it is shown that a proper large-q behavior, results in a close consistency between the chemical potentials derived from these energies and those obtained directly from the self energy. We show that this internal consistency depends critically on including the same vertex correction in both the self-energy and the screening function. In addition the total energies become almost as accurate as those from elaborate quantum Monte-Carlo (QMC) calculations. We also study the accuracy and utility of the functional for the total energy proposed by Luttinger and Ward and a generalization by Almbladh, von Barth, and van Leeuwen. For the electron gas, even the simplest and readily evaluated approximations to these functionals yield total energies of similar quality as those of QMC calculations. The functionals depend on the one-electron Green's function and the screened Coulomb interaction and already rather crude approximations to these quantities produce accurate energies thus demonstrating the insensitivity of the functionals to their arguments. Different ways of incorporating vertex corrections beyond the GWGWGW level are studied in simple, exactly soluble polaron-like models. We study models of a structureless core electron coupled to valence electrons and a local polaron model by Cini, Hewson and Newns. Our model results indicate that the first vertex correction alone will in general not suffice to improve the spectrum away from the quasi-particle peak. By including a subsequence of Mahan's fractal vertex series, however, we obtain results with correct physical properties which agree better with exact model results.
Besides the proof of a modified Luttinger–Ward–Klein variational principle and a related self-consistency idea, there is not much new in principle in this paper. L. Hedin, Phys. Rev . 139, A796–823 (1965) Summary In this chapter a set of equations is formulated that determine the self-energy and the one-body Green's function in terms of the screened Coulomb interaction between classical charges. The equations contain a correction to the classical picture in terms of a vertex function. The physical meaning of the various contributions is discussed. The simplest approximation for the vertex yields the random phase approximation for the polarizability and the GW approximation for the self-energy. Various aspects of the GWA are analyzed, with a focus on the physics that is added beyond Hartree– Fock. A brief summary of model cases illustrates the domain of validity and the limits of the GWA. In this chapter we elaborate in more detail on the question of how to calculate the onebody Green's function from a Dyson equation with a self-energy kernel. In the previous chapter a scheme was introduced to design approximations to the self-energy. However, the question of where to stop, which pieces of physics to include and which to neglect, is not yet settled. Of course, there is no unique answer, besides the exact solution, but different strategies can be more or less advantageous in practice. In a system with a few electrons, for example, different aspects will be important than in a system with many electrons. Here we are mostly interested in solids, or more generally in extended systems. In such systems, screening plays an essential role: the interaction between two charges is strongly modified, in general reduced, by the rearrangement of all the other charges. It is therefore most convenient to reformulate the equations such that screening appears explicitly. Some steps in this direction can be found in earlier chapters, in particular in Sec. 8.3, the formulation of the Ψ [ G , W ]-functional of the screened interaction W instead of the Ф[ G , v c ]-functional of the bare v c . In Sec. 10.5 the screened interaction approximation for the self-energy is derived, with the self-energy as a product of the one-body Green's function and the screened interaction W .
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.