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arXiv:cond-mat/0407445 · Physical Review B

Variational approach to the optimized phonon technique for electron-phonon problems

V. Cataudella, G. De Filippis, F. Martone, C. A. Perroni

Published Nov 16, 2004• 23 citations
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Abstract

An optimized phonon approach for the numerical diagonalization of interacting electron-phonon systems is proposed. The variational method is based on an expansion in coherent states that leads to a dramatic truncation in the phonon space. The reliability of the approach is demonstrated for the extended Holstein model showing that different types of lattice distortions are present at intermediate electron-phonon couplings as observed in strongly correlated systems. The connection with the density matrix renormalization group is discussed.

DOI
10.1103/physrevb.70.193105

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An optimized phonon approach for the numerical diagonalization of interacting electron-phonon systems is proposed. The variational method is based on an expansion in coherent states that leads to a dramatic truncation in the phonon space. The reliability of the approach is demonstrated for the extended Holstein model showing that different types of lattice distortions are present at intermediate electron-phonon couplings as observed in strongly correlated systems. The connection with the density matrix renormalization group is discussed.
We develop a variational Monte Carlo (VMC) method for electron-phonon coupled systems. The VMC method has been extensively used for investigating strongly correlated electrons over the last decades. However, its applications to electron-phonon coupled systems have been severely restricted because of its large Hilbert space. Here, we propose a variational wave function with a large number of variational parameters, which is suitable and tractable for systems with electron-phonon coupling. In the proposed wave function, we implement an unexplored electron-phonon correlation factor, which takes into account the effect of the entanglement between electrons and phonons. The method is applied to systems with diagonal electron-phonon interactions, i.e., interactions between charge densities and lattice displacements (phonons). As benchmarks, we compare VMC results with previous results obtained by the exact diagonalization, the Green function Monte Carlo method and the density matrix renormalization group for the Holstein and Holstein-Hubbard model. From these benchmarks, we show that the present method offers an efficient way to treat strongly coupled electron-phonon systems.
We describe a variational method to solve the Holstein model for an electron coupled to dynamical, quantum phonons on an infinite lattice. The variational space can be systematically expanded to achieve high accuracy with modest computational resources (12-digit accuracy for the one-dimensional polaron energy at intermediate coupling). We compute ground-state and low-lying excited-state properties of the model at continuous values of the wave vector k in essentially all parameter regimes. Our results for the polaron energy band, effective mass, and correlation functions compare favorably with those of other numerical techniques, including the density-matrix renormalization-group technique, the global-local method, and the exact diagonalization technique. We find a phase transition for the first excited state between a bound and unbound system of a polaron and an additional phonon excitation. The phase transition is also treated in strong-coupling perturbation theory.
A concise variational approach is to propose to calculate the ground-state properties of none-dimensional Holstein model. The results in the weak and strong coupling limit can be easily recovered analytically. It is shown that, in the nontrivial intermediate electron-phonon coupling regime, the present results are in good agreement with those by density-matrix renormalization group and numerical exact diagonalizations. The present approach is more concise than any other analytical ones in this field, and can be easily generalized to Holstein models in higher dimensions and with more electrons.
Abstract Interactions between electrons and phonons play a crucial role in quantum materials. Yet, there is no universal method that would simultaneously accurately account for strong electron-phonon interactions and electronic correlations. By combining methods of the variational quantum eigensolver and the variational non-Gaussian solver, we develop a hybrid quantum-classical algorithm suitable for this type of correlated systems. This hybrid method tackles systems with arbitrarily strong electron-phonon coupling without increasing the number of required qubits and quantum gates, as compared to purely electronic models. We benchmark our method by applying it to the paradigmatic Hubbard-Holstein model at half filling, and show that it correctly captures the competition between charge density wave and antiferromagnetic phases, quantitatively consistent with exact diagonalization.