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中国物理B：英文版

Quantum dynamics of charge transfer on the one-dimensional lattice： Wave packet spreading and recurrence

Лихачев, Shevaleevskii

Published Jan 1, 2016• 0 citations
OpenAlex

Abstract

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.

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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.
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.
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 quantum dynamics problem for a 1D chain consisting of 2 N + 1 sites ( N ≫ 1) with the interaction of nearest neighbors and an impurity site at the middle differing in energy and in coupling constant from the sites of the remaining chain is solved analytically. The initial excitation of the impurity is accompanied by the propagation of excitation over the chain sites and with the emergence of Loschmidt echo (partial restoration of the impurity site population) in the recurrence cycles with a period proportional to N . The echo consists of the main (most intense) component modulated by damped oscillations. The intensity of oscillations increases with increasing cycle number and matrix element C of the interaction of the impurity site n = 0 with sites n = ±1 (0 < C ≤ 1; for the remaining neighboring sites, the matrix element is equal to unity). Mixing of the components of echo from neighboring cycles induces a transition from the regular to stochastic evolution. In the regular evolution region, the wave packet propagates over the chain at a nearly constant group velocity, embracing a number of sites varying periodically with time. In the stochastic regime, the excitation is distributed over a number of sites close to 2 N , with the populations varying irregularly with time. The model explains qualitatively the experimental data on ballistic propagation of the vibrational energy in linear chains of CH 2 fragments and predicts the possibility of a nondissipative energy transfer between reaction centers associated with such chains.
The propagation of one dimensional electron wave function in periodic potential have been simulated. Gaussian wave function was chose to simulate the wave packet for the electron. The simulation or periodic potential shows that it follows Bloch theorem. Many problems related with the shape of potential are simulated also. Initial energy chose as tested parameter, which correspond to the speed of wave packet and related with the energy of the electron, and its show that for greater energy the spreading of wave packet become slower. The dynamical parameter makes possibilities to evaluate the propagation every time we need.
Using the time-dependent density-matrix renormalization group, we study the time evolution of electronic wave packets in the one-dimensional extended Hubbard model with on-site and nearest-neighbor repulsion, UUU and VVV, respectively. As expected, the wave packets separate into spin-only and charge-only excitations (spin-charge separation). Charge and spin velocities exhibit nonmonotonic dependence on VVV. For small and intermediate values of VVV, both velocities increase with VVV. However, the charge velocity exhibits a stronger dependence than that of the spin, leading to a more pronounced spin-charge separation. Charge fractionalization, on the other hand, is weakly affected by VVV. The results are explained in terms of Luttinger liquid theory in the weak-coupling limit and an effective model in the strong-coupling regime.