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Theoretical and Mathematical Physics

The Green’s Function in the Problem of Charge Dynamics on A One-Dimensional Lattice with An Impurity Center

Vladimir Nikolaevich Likhachev, George A Vinogradov

Published Jul 1, 2018• 1 citation
Publisher

Abstract

In the “tight-binding” approximation (the Hückel model), we consider the evolution of the charge wave function on a semi-infinite one-dimensional lattice with an additional energy U at a single impurity site. In the case of the continuous spectrum (for |U| < 1) where there is no localized state, we construct the Green’s function using the expansion in terms of eigenfunctions of the continuous spectrum and obtain an expression for the time Green’s function in the form of a power series in U. It unexpectedly turns out that this series converges absolutely even in the case where the localized state is added to the continuous spectrum. We can therefore say that the Green’s function constructed using the states of the continuous spectrum also contains an implicit contribution from the localized state.

DOI
10.1134/s0040577918070085

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In the “tight-binding” approximation (the Hückel model), we consider the evolution of the charge wave function on a semi-infinite one-dimensional lattice with an additional energy U at a single impurity site. In the case of the continuous spectrum (for |U| < 1) where there is no localized state, we construct the Green’s function using the expansion in terms of eigenfunctions of the continuous spectrum and obtain an expression for the time Green’s function in the form of a power series in U. It unexpectedly turns out that this series converges absolutely even in the case where the localized state is added to the continuous spectrum. We can therefore say that the Green’s function constructed using the states of the continuous spectrum also contains an implicit contribution from the localized state.
The wave function temporal evolution on the one-dimensional (1D) lattice is considered in the tight-binding approximation.The lattice consists of N equal sites and one impurity site (donor).The donor differs from other lattice sites by the on-site electron energy E and the intersite coupling C. The moving wave packet is formed from the wave function initially localized on the donor.The exact solution for the wave packet velocity and the shape is derived at different values E and C. The velocity has the maximal possible group velocity v = 2.The wave packet width grows with time ∼ t 1/3 and its amplitude decreases ∼ t -1/3 .The wave packet reflects multiply from the lattice ends.Analytical expressions for the wave packet front propagation and recurrence are in good agreement with numeric simulations.
The wave function temporal evolution on the one-dimensional(1D) lattice is considered in the tight-binding approximation. The lattice consists of N equal sites and one impurity site(donor). The donor differs from other lattice sites by the on-site electron energy E and the intersite coupling C. The moving wave packet is formed from the wave function initially localized on the donor. The exact solution for the wave packet velocity and the shape is derived at different values E and C. The velocity has the maximal possible group velocity v = 2. The wave packet width grows with time ～ t1/3and its amplitude decreases ～ t-1/3. The wave packet reflects multiply from the lattice ends. Analytical expressions for the wave packet front propagation and recurrence are in good agreement with numeric simulations.
We consider the cumulant expansion of the PAM employing the hybridization as perturbation (Phys. Rev. B 50, 17933 (1994)), and we obtain formally exact one-electron Green's functions (GF). These GF contain effective cumulants that are as difficult to calculate as the original GF, and the Atomic Approximation consists in substituting the effective cumulants by the ones that correspond to the atomic case, namely by taking a conduction band of zeroth width and local hybridization. This approximation has already been used for the case of infinite electronic repulsion U (Phys. Rev. B 62, 7882 (2000)), and here we extend the treatment to the case of finite U. The method can also be applied to the single impurity Anderson model (SIAM), and we give explicit expressions of the approximate GF both for the PAM and the SIAM.
The self-energy method for quantum impurity models expresses the correlation part of the self-energy in terms of the ratio of two Green's functions and allows for a more accurate calculation of equilibrium spectral functions than is possible directly from the one-particle Green's function [Bulla et al., J. Phys.: Condens. Matter 10, 8365 (1998)], for example, within the numerical renormalization group method. In addition, the self-energy itself is a central quantity required in the dynamical mean field theory of strongly correlated lattice models. Here, we show how to generalize the self-energy method to the time-dependent situation for the prototype model of strong correlations, the Anderson impurity model. We use the equation-of-motion method to obtain closed expressions for the local Green's function in terms of a time-dependent correlation self-energy, with the latter being given as a ratio of a one-particle time-dependent Green's function and a higher-order correlation function. We benchmark this self-energy approach to time-dependent spectral functions against the direct approach within the time-dependent numerical renormalization group method. The self-energy approach improves the accuracy of time-dependent spectral function calculations, and the closed-form expressions for the Green's function allow for a clear picture of the time evolution of spectral features at the different characteristic time scales. The self-energy approach is of potential interest also for other quantum impurity solvers for real-time evolution, including time-dependent density matrix renormalization group and continuous-time quantum Monte Carlo techniques.
The density of vibrational states of harmonic chains is calculated with the Green function formalism. Chains with impurities are considered, and it is explicitly shown how the localized states are built up from the contribution of every lattice site to the density of states. The method can be used, with slight changes, to study the dynamics of a linear ferromagnetic lattice with nearest-neighbor interactions. The procedure employed in this article shows clearly the power and simplicity of the Green function method.