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arXiv:cond-mat/0110435 · Physical review. B, Condensed matter

Diagrammatic self-energy approximations and the total particle number

Arno Schindlmayr, Pablo García‐González, Rex W. Godby

Published Nov 19, 2001• 38 citations
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Abstract

There is increasing interest in many-body perturbation theory as a practical tool for the calculation of ground-state properties. As a consequence, unambiguous sum rules such as the conservation of particle number under the influence of the Coulomb interaction have acquired an importance that did not exist for calculations of excited-state properties. In this paper we obtain a rigorous, simple relation whose fulfilment guarantees particle-number conservation in a given diagrammatic self-energy approximation. Hedin's ${G}_{0}{W}_{0}$ approximation does not satisfy this relation and hence violates the particle-number sum rule. Very precise calculations for the homogeneous electron gas and a model inhomogeneous electron system allow the extent of the nonconservation to be estimated.

DOI
10.1103/physrevb.64.235106

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There is increasing interest in many-body perturbation theory as a practical tool for the calculation of ground-state properties. As a consequence, unambiguous sum rules such as the conservation of particle number under the influence of the Coulomb interaction have acquired an importance that did not exist for calculations of excited-state properties. In this paper we obtain a rigorous, simple relation whose fulfilment guarantees particle-number conservation in a given diagrammatic self-energy approximation. Hedin's G0W0{G}_{0}{W}_{0}G0​W0​ approximation does not satisfy this relation and hence violates the particle-number sum rule. Very precise calculations for the homogeneous electron gas and a model inhomogeneous electron system allow the extent of the nonconservation to be estimated.
We consider a general class of approximations which guarantees the conservation of particle number in many-body perturbation theory. To do this we extend the concept of $\mathrm{\ensuremath{\Phi}}$ derivability for the self-energy $\mathrm{\ensuremath{\Sigma}}$ to a larger class of diagrammatic terms in which only some of the Green's function lines contain the fully dressed Green's function GGG. We call the corresponding approximations for $\mathrm{\ensuremath{\Sigma}}$ partially $\mathrm{\ensuremath{\Phi}}$ derivable. A special subclass of such approximations, which are gauge invariant, is obtained by dressing loops in the diagrammatic expansion of $\mathrm{\ensuremath{\Phi}}$ consistently with GGG. These approximations are number conserving but do not have to fulfill other conservation laws, such as the conservation of energy and momentum. From our formalism we can easily deduce whether commonly used approximations will fulfill the continuity equation, which implies particle number conservation. We further show how the concept of partial $\mathrm{\ensuremath{\Phi}}$ derivability plays an important role in the derivation of a generalized sum rule for the particle number, which reduces to the Luttinger-Ward theorem in the case of a homogeneous electron gas, and the Friedel sum rule in the case of the Anderson model. To do this we need to ensure that the Green's function has certain complex analytic properties, which can be guaranteed if the spectral function is positive-semidefinite. The latter property can be ensured for a subset of partially $\mathrm{\ensuremath{\Phi}}$-derivable approximations for the self-energy, namely those that can be constructed from squares of so-called half diagrams. For the case in which the analytic requirements are not fulfilled we highlight a number of subtle issues related to branch cuts, pole structure, and multivaluedness. We also show that various schemes of computing the particle number are consistent for particle number conserving approximations.
The many-body perturbation theory in the Hedin's GWGWGW approximation is nowadays a common tool to carry out calculations in solids and molecular systems. Nevertheless a lot of theoretical issues concerning the self-interaction problem remain unresolved in the basic theory of this approximation. In this paper we carry out calculations in some very simple exactly solvable model systems and demonstrate that at this level of approach there are self-interaction problems in the correlation part that seriously affect the final results. This is especially important in the low-density regime. We also have carried out the calculations using different input data coming from the local-density approximation (LDA), generalized gradient approximation (GGA), and exact solutions of the Schr\"odinger equation to check how much affected are the final G0W0{G}_{0}{W}_{0}G0​W0​ results by the election of the input data. We have found that the final results inherit the errors from the input data and that only good results can be achieved if the input data are very close to (or are) the exact ones.
We present a nontrivial model system of interacting electrons that can be solved analytically in the GW\mathrm{GW}GW approximation. We obtain the particle number from the GW\mathrm{GW}GW Green's function strictly analytically, and prove that there is a genuine violation of particle number conservation if the self-energy is calculated non-self-consistently from a zeroth order Green's function, as done in virtually all practical implementations. We also show that a simple shift of the self-energy that partially restores self-consistency reduces the numerical deviation significantly.
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 introduce a scheme through which the ground-state electronic density n and total energy Ey[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 G W diagram, where W is the dynamically screened electron4ectron interaction function) for the selfenergy operator C. A coherent mode of interpretation of a number of our results entails that the overwhelming success of the G W framework in relatively accurately reproducing the experimental energy gaps of a number of semiconductors and insulators may be a direct consequence of non-selfconsistency 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 1 4 1 7 % . The same line of argument leads us to conclude that, in our model, 2635% 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 C, which is entirely absent in the GW scheme. 5 1 . INTRODUCTION The ground-state (GS) density-functional theory (DFT) due to Hohenberg and Kohn (1964) provides a rigorous foundation for determining properties of systems in their ground states (for reviews see Lundqvist and March (1983), Jones and Gunnarsson (1989) and Dreizler and Gross (1990)). The central position in this theory is taken by the total-energy functional EY[n] which, owing to its unique absolute minimum a t the GS electronic density n, can be used to obtain not only the GS energy but also the GS charge density. tPresent address: Max-Planck-Institut fur Festkorperforschung, HeisenbergstraRe 1, 70569 Stuttgart, Federal Republic of Germany. 0141-8637/97 $12 .00
We derive sum rules for the phonon self-energy and the electron-phonon contribution to the electron self-energy of the Holstein-Hubbard model in the limit of large Coulomb interaction UUU. Their relevance for finite UUU is investigated using exact diagonalization and dynamical mean-field theory. Based on these sum rules, we study the importance of vertex corrections to the electron-phonon interaction in a diagrammatic approach. We show that they are crucial for a sum rule for the electron self-energy in the undoped system while a sum rule related to the phonon self-energy of doped systems is satisfied even if vertex corrections are neglected. We provide explicit results for the vertex function of a two-site model.