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arXiv:cond-mat/9709187 · Physical Review Letters

Density Matrix Approach to Local Hilbert Space Reduction

Chunli Zhang, Eric Jeckelmann, Steven R. White

Published Mar 23, 1998• 138 citations
arXivHTMLPDF

Abstract

We present a density matrix approach for treating systems with a large or infinite number of degrees of freedom per site with exact diagonalization or the density matrix renormalization group. The method is demonstrated on the 1D Holstein model of electrons coupled to Einstein phonons. In this system, two or three optimized phonon modes per site give results as accurate as with 10--100 bare phonon levels per site.

DOI
10.1103/physrevlett.80.2661

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International Journal of Modern Physics B•Sep 30, 2007•1 citation
We present a density matrix approach for treating systems with a large or infinite number of degrees of freedom per site with exact diagonalization or the density matrix renormalization group. The method is demonstrated on the 1D Holstein model of electrons coupled to Einstein phonons. In this system, two or three optimized phonon modes per site give results as accurate as with 10--100 bare phonon levels per site.
A variant of White's density-matrix renormalization-group scheme, which is designed to compute low-lying energies of one-dimensional quantum lattice models with a large number of degrees of freedom per site is described. The method is tested on two exactly solvable models---the spin-12\frac{1}{2}21​ antiferromagnetic Heisenberg chain and a dimerized XY\mathrm{XY}XY spin chain. To illustrate the potential of the method, it is applied to a model of spins interacting with quantum phonons. It is shown that the method accurately resolves a number of energy gaps on periodic rings that are sufficiently large to afford an accurate investigation of critical properties via the use of finite-size scaling theory.
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 describe the extension of the density matrix embedding theory framework to coupled interacting fermion-boson systems. This provides a frequency-independent, entanglement embedding formalism to treat bulk fermion-boson problems. We illustrate the concepts within the context of the one-dimensional Hubbard-Holstein model, where the phonon bath states are obtained from the Schmidt decomposition of a self-consistently adjusted coherent state. We benchmark our results against accurate density matrix renormalization group calculations.
This work introduces an efficient numerical tool to calculate thermodynamic and spectral properties for electron-phonon problems at finite temperature in one dimension. Combining a finite-temperature density-matrix renormalization group method with local basis optimization allows one to access system sizes out of reach for other wave-function based approaches. The authors demonstrate the method's capabilities by computing several spectral functions of the Holstein polaron problem. The image shows the electron spectral function for two different system sizes (LLL=21, 101).
We propose a density-matrix renormalization-group (DMRG) approach to study lattices including bosons. The key to the approach is an exact mapping of a boson site containing 2N{2}^{N}2N states to NNN pseudosites, each with 2 states. The pseudosites can be viewed as the binary digits of a boson level. We apply the pseudosite DMRG method to the polaron problem in the one- and two-dimensional Holstein models. Ground-state results are presented for a wide range of electron-phonon coupling strengths and phonon frequencies on lattices large enough (up to 80 sites in one dimension and up to $20\ifmmode\times\else\texttimes\fi{}20$ sites in two dimensions) to eliminate finite-size effects, with up to 128 phonon states per phonon mode. We find a smooth but quite abrupt crossover from a quasi-free-electron ground state with a slightly renormalized mass at weak electron-phonon coupling to a polaronic ground state with a large effective mass at strong coupling, in agreement with previous studies.
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.