Related papers: Current-induced dynamics in carbon atomic contacts
Brownian dynamics of Dirac fermions in twisted bilayer graphene is investigated within the framework of semiclassical relativistic Langevin equations. We find that under the influence of orthogonal, commensurate ac drives in the periodic…
We use numerically exact Chebyshev expansion and kernel polynomial methods to study transport through circular graphene quantum dots in the framework of a tight-binding honeycomb lattice model. Our focus lies on the regime where individual…
A new approach of using distributed transmission line analogy for solving transport equations for ballistic nanostructures is applied for solving the three dimensional problem of the electron transport in gated ballistic nanostructures with…
Nonequilibrium electronic forces play a central role in voltage-driven phase transitions but are notoriously expensive to evaluate in dynamical simulations. Here we develop a machine learning framework for adiabatic lattice dynamics coupled…
We outline the qualitatively different physics behind charging-induced current asymmetries in molecular conductors operating in the weakly interacting self-consistent field (SCF) and the strongly interacting Coulomb Blockade (CB) regimes. A…
A generalized Langevin equation with quantum baths (QMD) for thermal transport is derived with the help of nonequilibrium Green's function (NEGF) formulation. The exact relationship of the quasi-classical approximation to NEGF is…
Nonlinear vibrations in strained monoatomic carbon chains are studied with the aid of ab initio methods based on the density functional theory. An unexpected phenomenon of structural transformation at the atomic level above a certain value…
In this paper we consider the dynamics of harmonically-confined atomic gases. We present various general results which are independent of particle statistics, interatomic interactions and dimensionality. Of particular interest is the…
The excitation of quasi-particles near the extrema of the electronic band structure is a gateway to electronic phase transitions in condensed matter. In a many-body system, quasi-particle dynamics are strongly influenced by the electronic…
We investigate the influence of vibrational phonon modes on the entanglement through a quantum dot molecule under the bias voltage-driven field. The molecular quantum dot system can be realized by coupled quantum dots in the middle of the…
From first-principles approaches, we illustrate that the current-induced forces and the selection rule for inelastic effects are highly relevant to the current density in an asymmetric molecular junction. The curved flow of current…
The effect of molecular vibrations on electronic transport is investigated with the smallest fullerene C20 bridge, utilizing the Keldysh nonequilibrium Green's function techniques combined with the tight-binding molecular-dynamics method.…
In this work we theoretically study steady state thermoelectric transport through a single-molecule junction with a long chain-like bridge. Electron transmission through the system is computed using a tight-binding model for the bridge. We…
The method for production of atomic chains by heating of graphene nanoribbons (GNRs) is proposed and studied by molecular dynamics simulations. The Brenner potential is revised to adequately describe formation of atomic chains, edges and…
We investigate the interplay of quantum interference effects and electronic-vibrational coupling in electron transport through single-molecule junctions, employing a nonequilibrium Green's function approach. Our findings show that inelastic…
Electronic-vibrational coupling in single-molecule junctions may result in current-induced bond rupture and is thus an important mechanism for the stability of molecular junctions. We use the hierarchical quantum master equation (HQME)…
Vibrational heat transport in molecular junctions is a central issue in different contemporary research areas like Chemistry, material science, mechanical engineering, thermoelectrics and power generation. Our model system consists of a…
In dilute gases, transport properties such as the thermal conductivity, self-diffusion, and viscosity are significantly affected by interatomic collisions, which are determined by the potential form. This study explores these transport…
In this work we theoretically study properties of electric current driven by a temperature gradient through a quantum dot/molecule coupled to the source and drain charge reservoirs. We analyze the effect of Coulomb interactions between…
We derive a generalized quantum Langevin equation and its fluctuation-dissipation relation describing the quantum dynamics of a tagged particle interacting with a medium (environment), where both the particle and the environment are driven…