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International Journal of Modern Physics B

Wilson's Numerical Renormalization Group Calculation of the Anderson–Holstein Model: Phonon Propagator

Han Yong Choi, Tae-Ho Park, Gun Sang Jeon

Published Aug 10, 2003• 1 citation
Publisher

Abstract

We study the symmetric Anderson–Holstein (AH) model at zero temperature with Wilson's numerical renormalization group (NRG) technique to study the interplay between the electron-electron and electron-phonon interactions. An improved method for calculating the phonon propagator using the NRG technique is presented and applied to the AH model as the onsite Coulomb repulsion U and electron-phonon coupling constant g are varied. As g is increased, the phonon propagator is successively renormalized, and for g≳gco crosses over to the regime where the mode splits into two components, one of which approaches back to the bare frequency and the other develops into a soft mode. The initial renormalization of the phonon mode, as g is increased from 0, can be either positive or negative depending on U and the hybridization Δ.

DOI
10.1142/s0217979203021046

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We study the symmetric Anderson–Holstein (AH) model at zero temperature with Wilson's numerical renormalization group (NRG) technique to study the interplay between the electron-electron and electron-phonon interactions. An improved method for calculating the phonon propagator using the NRG technique is presented and applied to the AH model as the onsite Coulomb repulsion U and electron-phonon coupling constant g are varied. As g is increased, the phonon propagator is successively renormalized, and for g≳gco crosses over to the regime where the mode splits into two components, one of which approaches back to the bare frequency and the other develops into a soft mode. The initial renormalization of the phonon mode, as g is increased from 0, can be either positive or negative depending on U and the hybridization Δ.
We study the symmetric Anderson-Holstein (AH) model at zero temperature with Wilson's numerical renormalization-group (NRG) technique to investigate the interplay between the electron-electron and electron-phonon interactions. An improved method for calculating the phonon propagator using the NRG technique is presented. It is more accurate and reliable than the previous methods in that it is written in the form of the Dyson equation which calculates the phonon renormalization explicitly, and satisfies the boson sum rule better. The method is applied to calculate the renormalized phonon propagators along with the electron propagators as the on-site Coulomb repulsion U and electron-phonon coupling constant g are varied. As g is increased from 0, the phonon mode gets softened (hardened) for $U\ensuremath{\gtrsim}(\ensuremath{\lesssim}{)U}_{s}(\ensuremath{\Delta})$ depending on the parameters of the AH model, U, and the hybridization $\ensuremath{\Delta}.$ And, for $g\ensuremath{\gtrsim}{g}_{\mathrm{co}},$ one crosses over to the regime where the phonon mode splits into two components, one of which developing into a soft mode and the other approaching back to the bare frequency as g is further increased. Correlated with the emergence of the soft mode, the central peak of the electron spectral function is severely suppressed. These NRG calculations are compared with the standard Green's-function results for the weak-coupling regime to understand the phonon renormalization and soft mode.
We present results on the dynamical correlation functions of the particle-hole symmetric Holstein-Hubbard model at zero temperature, calculated using the dynamical mean-field theory which is solved by the numerical renormalization group method. We clarify the competing influences of the electron-electron and electron-phonon interactions particularity at the different metal to insulator transitions. The Coulomb repulsion is found to dominate the behavior in large parts of the metallic regime. By suppressing charge fluctuations, it effectively decouples electrons from phonons. The phonon propagator shows a characteristic softening near the metal to bipolaronic transition but there is very little softening on the approach to the Mott transition.
The fluctuation exchange (FLEX) approximation is applied to study the Holstein-Hubbard model. Due to the retarded nature of the phonon-mediated electron-electron interaction, neither fast Fourier transform nor previously developed numerical renormalization-group (NRG) methods for Hubbard-type purely electronic models are applicable, while brute force solutions are limited by the demands on computational time and storage which increase rapidly at low temperature T. Here, we describe a NRG technique to solve the FLEX equations efficiently. Several orders of magnitude of CPU time and storage can be saved at low T $(\ensuremath{\sim}80\mathrm{K})$. To test our approach, we compare our NRG results to brute force calculations on small lattices at elevated temperatures. Both s-wave and d-wave superconducting phase diagrams are then obtained by applying the NRG approach at low T. The isotope effect for s-wave pairing is BCS-like in a realistic phonon frequency range, but vanishes at unphysically large phonon frequency $(\ensuremath{\sim}\mathrm{b}\mathrm{a}\mathrm{n}\mathrm{d}\mathrm{w}\mathrm{i}\mathrm{d}\mathrm{t}\mathrm{h})$. For d-wave pairing, the isotope exponent is negative and small compared to the typical observed values in nonoptimally doped cuprates.
We develop a strong-coupling approach to investigate the Anderson-Holstein model with strong repulsion on impurity centers. We derive the relation between electron propagators and correlation functions and prove that for the impurity electrons the latter is identical to the mass operator of the conduction electrons. Strong electron-phonon interaction determines formation of polarons with heavy clouds of phonons surrounding impurity electrons. We demonstrate the existence of a collective excitation mode of these clouds and obtain the dependence of its energy on the hybridization of the impurity with band states. Hybridization is shown to cause softening of the collective mode and its total suppression at sufficiently large values of the hybridization parameter.
The temperature dependence of the electric dipolar susceptibility χP is discussed on the basis of the Anderson-Holstein model with the use of a numerical renormalization group (NRG) technique. Note that χ P is related to the phonon Green’s function D. In order to obtain a correct temperature dependence for χ P at low temperatures, we propose a method to evaluate χ P through the Dyson equation from the charge susceptibility χ c calculated by using the NRG instead of the direct NRG calculation of D. We find that the irreducible charge susceptibility estimated from χ c agree with the perturbation calculation, suggesting that our method works well.
The Green's-function techniques, especially the one developed in the preceding paper [Takada, Phys. Rev. B 52, 12 708 (1995)], are employed to calculate the electron-phonon vertex part as well as the electronic self-energy exactly on both real- and imaginary-frequency axes in the electron-phonon Holstein model with the on-site Coulomb repulsion in the limit in which the intramolecular phonon energy ${\mathrm{\ensuremath{\omega}}}_{0}$ is much larger than the electronic bandwidth. The rigorous vertex part is found to diverge at the frequencies at which an electron is locked by such local phonons with an infinitely strong effective coupling. Characteristic frequencies of this divergence, which are not equal to multiples of ${\mathrm{\ensuremath{\omega}}}_{0}$, are calculated as a function of the electron-phonon bare coupling constant. Our results for the self-energy are checked successfully with the exact ones obtained by the Lang-Firsov canonical transformation.