Finite-temperature density-matrix renormalization group method for electron-phonon systems: Thermodynamics and Holstein-polaron spectral functions

Abstract

We investigate the thermodynamics and finite-temperature spectral functions of the Holstein polaron using a density-matrix renormalization group method. Our method combines purification and local basis optimization (LBO) as an efficient treatment of phonon modes. LBO is a scheme which relies on finding the optimal local basis by diagonalizing the local reduced density matrix. By transforming the state into this basis, one can truncate the local Hilbert space with a negligible loss of accuracy for a wide range of parameters. In this work, we focus on the crossover regime between large and small polarons of the Holstein model. Here, no analytical solution exists and we show that the thermal expectation values at low temperatures are independent of the phonon Hilbert space truncation provided the basis is chosen large enough. We then demonstrate that we can extract the electron spectral function and establish consistency with results from a finite-temperature Lanczos method. We additionally calculate the electron emission spectrum and the phonon spectral function and show that all the computations are significantly simplified by the local basis optimization. We observe that the electron emission spectrum shifts spectral weight to both lower frequencies and larger momenta as the temperature is increased. The phonon spectral function experiences a large broadening and the polaron peak at large momenta gets significantly flattened and merges almost completely into the free-phonon peak.

arXiv comment19 pages, 17 figures, some of the data can be found as .csv files in the ancillary files

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