相关论文: Scaling of Temperature Dependence of Charge Mobili…
Numerical modeling is used to investigate the dynamics of a polaron in a chain with small random Langevin-like perturbations which imitate the environmental temperature $T$ and under the influence of a constant electric field. In the…
Various regimes of a charge motion along a chain in a constant electric field are investigated. This motion is simulated on the basis of the Holstein model. Earlier studies demonstrate a possibility of a uniform motion of a charge in a…
Motivated by recent experiments on electric transport through single molecules and quantum dots, we investigate a model for transport that allows for significant coupling between the electrons and a boson mode isolated on the molecule or…
The dynamics of charge migration was modeled to calculate temperature dependencies of its thermodynamic equilibrium values such as energy and electronic heat capacity in homogeneous adenine fragments. The energy varies from nearly polaron…
Building on the recent success of a quantum-classical method for computing transport properties in the Holstein model with a single phonon mode [P. Mitri\'c et al., Phys. Rev. B ${\bf 111}$, L161105 (2025)], we now assess its reliability in…
We show how dynamic heterogeneities (DH), a hallmark of glass-forming materials, depend on chain flexibility and chain length in polymers. For highly flexible polymers, a relatively large number of monomers ($N_c\sim500$) undergo correlated…
Various charge migration mechanisms in the DNA are studied within the framework of the Peyrard-Bishop-Holstein model which has been widely used to address charge dynamics in this macromolecule. To analyze these mechanisms we consider…
The inhomogeneous cooling state describing the hydrodynamic behavior of a freely evolving granular gas strongly confined between two parallel plates is studied, using a Boltzmann kinetic equation derived recently. By extending the idea of…
An 1d model with time-dependent random hopping is proposed to describe charge transport in DNA. It admits to investigate both diffusion of electrons and their tunneling between different sites in DNA. The tunneling appears to be strongly…
We study heat transport in the context of Hamiltonian and related stochastic models with nearest-neighbor coupling, and derive a universal law for the temperature profiles of a large class of such models. This law contains a parameter…
The many-body Monte Carlo method is used to evaluate the frequency dependent conductivity and the average mobility of a system of hopping charges, electronic or ionic on a one-dimensional chain or channel of finite length. Two cases are…
It is shown that in a Holstein molecular chain placed in a strong longitudinal electric field some new types of excitations can arise. This excitations can transfer a charge over large distance (more than 1000 nucleotide pairs) along the…
We show that a mesoscale model, with a minimal number of parameters, can well describe the thermomechanical and mechanochemical behavior of homogeneous DNA at thermal equilibrium under tension and torque. We predict critical temperatures…
We numerically investigate the dynamic heterogeneity and its length scale found in the coarse-grained ionic liquid model systems. In our ionic liquid model systems, cations are modeled as dimers with positive charge, while anions are…
We present the first unbiased results for the mobility $\mu$ of one-dimensional Holstein polaron obtained by numerical analytic continuation combined with diagrammatic and world-line Monte Carlo methods in the thermodynamic limit. We have…
Effects of collective modes on thermoelectric properties of a charge density system is studied. We derive the temperature dependence of thermoelectric power and thermal conductivity by applying the linear response theory to Fr\"ohlich…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
We study the interplay of intrinsic-electronic and environmental factors on long-range charge transport across molecular chains with up to $N\sim 80$ monomers. We describe the molecular electronic structure of the chain with a tight-binding…
The DFN (Doyle-Fuller-Newman) model is well know for being accurate and computationally expensive. In situations where temperature gradients are important (eg fast charging) it is desirable to couple the temperature dynamics within a…
Folding of protein-like heteropolymers into unique 3D structures is investigated using Monte Carlo simulations on a cubic lattice. We found that folding time of chains of length $N$ scales as $N^\lambda$ at temperature of fastest folding.…