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Quantum dynamics of the electron wave function on one-dimensional lattice is considered. The lattice consists of $N$ equal sites and one impurity site. The impurity site differs from other sites by the on-site electron energy $E$ and the hopping integral $C$. The wave function is located on the impurity site at $t = 0$. The wave packet is formed which travels along the lattice, and reflects from its end. Reflections happen many times (Loschmidt echo) and this phenomenon is considered in the second part of the paper. Analytical expressions for the wave packet front propagation at different values $E$ and $C$ are derived, and they are in excellent agreement with the numerical simulation. The obtained results can help in interpretation of recent experiments on highly efficient charge transport in synthetic olygonucleotides., Comment: 22 pages, 11 figures

This paper continues the preceding paper on the problem of quantum dynamics on the lattice. Firstly we consider the multiple reflections of the wave function (Loschmidt echo). The phenomenon of wave function concentration on the impurity site after reflections is found. The solution representing the total amplitude $a(t)$ is obtained as the series in terms of partial amplitudes $a_k(t)$. The contribution of $k$th partial amplitude becomes dominant only after $k$th reflection from the lattice end. An excellent agreement between analytical and accurate numerical results is obtained. Next problem, -- wave packet trapping by defects, is solved by numerical simulation. Analytical expressions are derived in few cases allowing to estimate the quantum efficiency of charge transfer. Obtained results can qualitatively explain recent experiments on the highly efficient charge transport in olygonucleotides and polypeptides., Comment: 18 pages, 12 figures

In the present study we revise the possible polaron contribution to the charge and energy transfer over long distances in biomolecules like DNA. The harmonic and the simple inharmonic ($U(x) = x^2/2 - \beta x^3/3$) lattices are considered. The systems of PDEs are derived in the continuum approximation. The PDEs have the one-soliton solution for polarons on the harmonic lattice. It describes a moving polaron, the polaron velocity lies in the region from zero to the sound velocity and depends on the polaron amplitude. The PDEs describing polarons on the inharmonic lattice also have the one-soliton solution only in the case of special relation between parameters (parameter of inharmonicity $\beta$ and parameter of electron-phonon interaction $\alpha$). Polaron dynamics is numerically investigated in the wide range of parameters, where the analytical solutions are not available. Supersonic polarons are observed on inharmonic lattice with high inharmonicity. There is the range of parameters $\alpha$ and $\beta$ where exists a family of unusual stable moving polarons with the envelope consisting of several peaks (polarobreather solution). The results are in qualitative agreement with recent experiments on the charge transport in DNA., Comment: 20 pages, 10 figures

We obtain analytical expressions for the large- and small-radius polarons on the one-dimensional lattice in the TBA approximation. The equations of motion for this model are treated classically for the oscillator subsystem, while a quantum description is used for the electron. The electron-phonon interaction is considered in the linear Su--Schrieffer--Heeger approximation. Good agreement between analytical formulae and accurate numerical simulation is obtained. The dynamics of polaron formation from different initial conditions is considered. Some features of the wave function evolution, governed by the finite lattice length, are elucidated., Comment: 18 pages, 8 figures

This paper consists of two parts. The first part proposes a new methodological framework within which the heat conductivity in 1D lattices can be studied. The total process of heat conductivity is decomposed into two contributions where the first one is the equilibrium process at equal temperatures T of both lattice ends and the second -- non-equilibrium process with the temperature \Delta T of one end and zero temperature of the other. The heat conductivity in the limit \Delta T \to 0 is reduced to the heat conductivity of harmonic lattice. A threshold temperature T_{thr} scales T_{thr}(N) \sim N^{-3} with the lattice size N. Some unusual properties of heat conductivity can be exhibited on nanoscales at low temperatures. The thermodynamics of the \beta-FPU lattice can be adequately approximated by the harmonic lattice. The second part testifies in the favor of the soliton and breather contribution to the heat conductivity in contrast to [N. Li, B. Li, S. Flach, PRL 105 (2010) 054102]. In the continuum limit the \beta-FPU lattice is reduced to the modified Korteweg - de Vries equation with soliton and breather solutions. Numerical simulations demonstrate their high stability. New method for the visualization of moving solitons and breathers is suggested. An accurate expression for the dependence of the sound velocity on temperature is also obtained. Our results support the conjecture on the solitons and breathers contribution to the heat conductivity., Comment: 29 pages, 14 figures

This paper proposes a new methodological framework within which the heat conductance in 1D lattices can be studied. The total process of heat conductance is separated into two parts where the first one is the equilibrium process at equal temperatures $T$ of both ends and the second one -- non-equilibrium with the temperature $\Delta T$ of one end and zero temperature of the other. This approach allows significant decrease of computational time at $\Delta T \to 0$. The threshold temperature $T_{\rm thr}$ is found which scales $T_{\rm thr}(N) \sim N^{-3}$ with the lattice size $N$ and by convention separates two mechanisms of heat conductance: phonon mechanism dominates at $T < T_{\rm thr}$ and the soliton contribution increases with temperature at $T > T_{\rm thr}$. Solitons and breathers are directly visualized in numerical experiments. The problem of heat conductance in non-linear lattices in the limit $\Delta T \to 0$ can be reduced to the heat conductance of harmonic lattice with time-dependent stochastic rigidities determined by the equilibrium process at temperature $T$. The detailed analysis is done for the $\beta$-FPU lattice though main results are valid for one-dimensional lattices with arbitrary potentials., Comment: 29 pages, 17 figures

In the present paper the resonances of vibrational modes in one-dimensional random Morse lattice are found and analyzed. The resonance energy exchange is observed at some values of elongation. Resonance $2 \omega_1 = \omega_2$ is investigated in details. The interacting modes are inequivalent: the higher-frequency mode is much more stable in the excited state, i.e. its life-time is larger than the life-time of lower-frequency mode under the resonance conditions. Simple model of two nonlinearly coupled harmonic oscillators is also considered. It allows to get analytical description and to investigate the kinetics and the energy exchange degree vs. such parameters as the resonance detuning and specific energy. The very similar behavior is found in the Morse and the two-oscillatory models, and an excellent agreement between analytical and numerical results is obtained. Analogous resonance phenomena are also found in the random Fermi-Pasta-Ulam lattice under contraction., Comment: 10 pages, 5 figures

In this paper we present the results on Raman-active modes calculation in achiral $(n,n)$ and $(n,0)$ carbon nanotubes (CNTs). vibrational spectra are derived as the eigenvalues of corresponding dynamical matrix at the $\Gamma$-point of Brillouin zone. Diagonal components and $\alpha_{xy} (=\alpha_{yx})$ are the only non-zero components of polarization tensor. Selection rules for Raman-active modes are determined by direct estimations of matrix elements responsible for the intensities of corresponding vibrational transitions. Few $E_{2g}$ modes can be non-Raman-active because of their ``fine'' vibrational structure. We claim that numbers of Raman-active modes for achiral CNTs are: 5 ($(n,n)$ and $(n,0)$, $n$-even); 6 ($(n,n)$, $n$-odd); 8 ($(n,0)$, $n$-odd)., Comment: 18 pages, 9 figures, 3 tables

We present the results on the soliton excitations in carbon nanotubes (CNT) using Brenner's many-body potential. Our numerical simulations demonstrate high soliton stability in (10,10) CNT. The interactions of solitons and solitary excitations with CNT defects are found to be inelastic if the excitations and defects length scales are comparable, resulting in a substantial part of soliton energy being distributed inhomogeneously over the defect bonds. In these solitary-cap collisions the local energy of few bonds in the cap can exceeds the average energy by an order of magnitude and more. This phenomenon denoted as "Tsunami effect" can contribute dynamically to the recently proposed "kinky chemistry". We also present results of changes in the local density of states and variations in the atomic partial charges estimated at different time instants of the solitary Tsunami at the nanotube cap., Comment: 24 pages, 9 Encapsulated PostScript figures