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arXiv:cond-mat/0602195 · Physical Review Letters

Green’s Function of a Dressed Particle

Mona Berciu

Published Jul 19, 2006• 145 citations
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Abstract

We present a new, highly efficient yet accurate approximation for the Green's functions of dressed particles, using the Holstein polaron as an example. Instead of summing a subclass of self-energy diagrams (e.g., the noncrossed ones, in the self-consistent Born approximation), we sum all the diagrams, but with each diagram averaged over its free propagators' momenta. The resulting Green's function satisfies exactly the first six spectral weight sum rules. All higher sum rules are satisfied with great accuracy, becoming asymptotically exact for coupling both much larger and much smaller than the free particle bandwidth. Possible generalizations to other models are also discussed.

DOI
10.1103/physrevlett.97.036402

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We present a new, highly efficient yet accurate approximation for the Green's functions of dressed particles, using the Holstein polaron as an example. Instead of summing a subclass of self-energy diagrams (e.g., the noncrossed ones, in the self-consistent Born approximation), we sum all the diagrams, but with each diagram averaged over its free propagators' momenta. The resulting Green's function satisfies exactly the first six spectral weight sum rules. All higher sum rules are satisfied with great accuracy, becoming asymptotically exact for coupling both much larger and much smaller than the free particle bandwidth. Possible generalizations to other models are also discussed.
We present a highly efficient yet accurate analytical approximation for the Green's function of a Holstein polaron. It is obtained by summing all the self-energy diagrams, but with each self-energy diagram averaged over the momenta of its free propagators. The result becomes exact for both zero bandwidth and for zero electron-phonon coupling and is accurate everywhere in the parameter space. The resulting Green's function satisfies exactly the first six spectral weight sum rules. All higher sum rules are satisfied with great accuracy, becoming asymptotically exact for coupling both much larger and much smaller than the free particle bandwidth. Comparison with existing numerical data also confirms this accuracy. We use this approximation to analyze in detail the redistribution of the spectral weight as the coupling strength varies.
We present a novel approach for obtaining simple yet highly accurate approximations for interacting problems. We use the Holstein polaron as an example and show that the predictions of the so-called Momentum Average approximation are in good agreement with results of numerical simulations over most of the parameter space, and become exact in various asymptotic limits. The resulting Green’s function satisfies exactly the first six spectral weight sum rules, and all higher order sum rules are satisfied with great accuracy. Furthermore, the accuracy can be improved systematically, at a slightly increased computational cost. PACS Nos.: 71.38.–k, 72.10.Di, 63.20.Kr
In this work we present a highly efficient and accurate analytical approximation for the Green's function of a polaron: the momentum average (MA) approximation. It is obtained by summing all of the self-energy diagrams, but with each diagram averaged over the momenta of its free propagators. The result becomes exact for both zero bandwidth and for zero electron-phonon coupling, and is accurate everywhere in the parameter space. The approximation is first used to investigate the Holstein model. A detailed analysis of its accuracy is provided through diagrammatics and spectral weight sum rules. It is shown that the resulting Green's function satisfies exactly the first six spectral weight sum rules, and all higher order sum rules are satisfied with great accuracy. Comparison with numerical data also confirms this accuracy. We then show how to improve the MA approximation by systematically improving the accuracy of the self-energy diagrams in such a way that they can still all be summed efficiently. This allows us to fix some of the problems of the zeroth-order MA approximation. The quantitative agreement with numerical data is also improved. Next, we generalize the MA approximation to study the properties of models with momentum-dependent electron-phonon coupling, and then show that further improvements can be obtained based on variational considerations, using the 1D breathing-mode Hamiltonian as a specific example. For example, by using this variational MA, we obtain ground state energies within at most 0.3% error of the numerical data. Finally, we study the effects of a nearby surface on the spectral weight of a Holstein polaron. The broken translational symmetry is accounted for without any additional approximations, and the resulting inhomogeneous MA approximation continues to be accurate for all coupling strengths. We show that the surface changes properties significantly, with bulk values being recovered only very far away from it. We find that the electron-phonon coupling gives rise to an additional surface potential which is responsible for binding surface states even when they are not normally expected. These results demonstrate that interpretation in terms of bulk properties of spectroscopic data sensitive only to a few surface layers is not straightforward.
We show how to systematically improve the momentum average (MA) approximation for the Green's function of a Holstein polaron by systematically improving the accuracy of the self-energy diagrams in such a way that they can still all be summed efficiently. This allows us to fix some of the problems of the MA approximation, e.g., we now find the expected polaron+phonon\text{polaron}+\text{phonon}polaron+phonon continuum at the correct location, and a momentum-dependent self-energy. The quantitative agreement with numerical data is further improved as expected since the number of exactly satisfied spectral weight sum rules is increased. The corrections are found to be larger in lower dimensional systems.
We generalize the family of approximate momentum average methods to formulate a numerically exact, convergent hierarchy of equations whose solution provides an efficient algorithm to compute the Green's function of a particle dressed by bosons suitable in the entire parameter regime. We use this approach to extract ground-state properties and spectral functions. Our approximation-free framework, dubbed the generalized Green's function cluster expansion (GGCE), allows access to exact numerical results in the extreme adiabatic limit, where many standard methods struggle or completely fail. We showcase the performance of the method, specializing three important models of charge-boson coupling in solids and molecular complexes: the molecular Holstein model, which describes coupling between charge density and local distortions, the Peierls model, which describes modulation of charge hopping due to intersite distortions, and a more complex Holstein+++Peierls system with couplings to two different phonon modes, paradigmatic of charge-lattice interactions in organic crystals. The GGCE serves as an efficient approach that can be systematically extended to different physical scenarios, thus providing a tool to model the frequency dependence of dressed particles in realistic settings.
We examine the range of validity of the second-order cumulant expansion (CE) for the calculation of spectral functions, quasiparticle properties, and mobility of the Holstein polaron. We devise an efficient numerical implementation that allows us to make comparisons in a broad interval of temperature, electron-phonon coupling, and phonon frequency. For a benchmark, we use the dynamical mean-field theory which gives, as we have recently shown, rather accurate spectral functions in the whole parameter space, even in low dimensions. We find that in one dimension, the CE resolves well both the quasiparticle and the first satellite peak in a regime of intermediate coupling. At high temperatures, the charge mobility assumes a power law $\ensuremath{\mu}\ensuremath{\propto}{T}^{\ensuremath{-}2}$ in the limit of weak coupling and $\ensuremath{\mu}\ensuremath{\propto}{T}^{\ensuremath{-}3/2}$ for stronger coupling. We find that, for stronger coupling, the CE gives slightly better results than the self-consistent Migdal approximation (SCMA), while the one-shot Migdal approximation is appropriate only for a very weak electron-phonon interaction. We also analyze the atomic limit and the spectral sum rules. We derive an analytical expression for the moments in CE and find that they are exact up to the fourth order, as opposed to the SCMA where they are exact to the third order. Finally, we analyze the results in higher dimensions.