Related papers: Current-induced dynamics in carbon atomic contacts
A trade-off between the precision of an arbitrary current and the dissipation, known as the thermodynamic uncertainty relation, has been investigated for various Markovian systems. Here, we study the thermodynamic uncertainty relation for…
We continue our investigation of multi-partite open quantum systems comprising layers of structure using the atom-field-medium interactions as a familiarly important example. Same as in Paper I~\cite{HH24} we consider a system of $N$…
Solid-liquid phase transitions are fundamental physical processes, but atomically-resolved microscopy has yet to capture both the solid and liquid dynamics for such a transition. We have developed a new technique for controlling the melting…
The physical mechanism underlying the voltage-dependent gating of K channels is usually addressed theoretically using molecular dynamics simulations.However, besides being computationally very expensive, this approach is presently unable to…
The present work studies a non-Markovian forced thermal ratchet model on an asymmetric periodic potential. The Brownian dynamics is described by a generalized Langevin equation with an Ornstein-Uhlenbeck-type friction memory kernel. We show…
We present a study of vibrational quenching and chemical processes of molecular ions immersed in an ultracold atomic gas by means of the quasi-classical trajectory (QCT) method. In particular, BaRb$^+(v)$ + Rb collisions are studied at cold…
Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…
We study current-induced vibrational cooling, heating, and instability in a donor-acceptor rectifying molecular junction using a full counting statistics approach. In our model, electron-hole pair excitations are coupled to a given…
Dynamical effects of non-conservative forces in long, defect free atomic wires are investigated. Current flow through these wires is simulated and we find that during the initial transient, the kinetic energies of the ions are contained in…
The influence of an intramolecular proton transfer reaction on the conductance of a molecular junction is investigated employing a generic model, which includes the effects of the electric field of the gate and leads electrodes and the…
We study the interplay between lateral confinement and photon-induced processes on the electronic properties of illuminated graphene nanoribbons. We find that by tuning the device setup (edges geometries, ribbon width and polarization…
Long metallic nanowires combine crucial factors for non-conservative current-driven atomic mo- tion. These systems have degenerate vibrational frequencies, clustered about a Kohn anomaly in the dispersion relation, that can couple under…
Solid-state ion conductors hold promise as next generation battery materials. To realize their full potential, an understanding of atomic-scale ion conduction mechanisms is needed, including ionic and electronic degrees of freedom.…
The reaction A+B --> B is studied when the reactants diffuse in phase space, i.e. their dynamics is described by the Langevin equation. The steady-state rate constants are calculated for both the target (static A and mobile B's) and…
A novel mixed quantum-classical approach to simulating nonadiabatic dynamics of molecules at metal surfaces is presented. The method combines the numerically exact hierarchical equations of motion approach for the quantum electronic degrees…
Moir\'e materials, and in particular twisted bilayer graphene (TBG), exhibit a range of fascinating phenomena, that emerge from the interplay of band topology and interactions. We show that the non-linear second-order photoresponse is an…
We study the infrared dynamics of low-energy atoms interacting with a sample of suspended graphene at finite temperature. The dynamics exhibits severe infrared divergences order by order in perturbation theory as a result of the singular…
We experimentally investigate the charge induction mechanism across gated, narrow, ballistic graphene devices with different degrees of edge disorder. By using magnetoconductance measurements as the probing technique, we demonstrate that…
Non-equilibrium molecular dynamics is used to investigate the heat current due to the atomic lattice vibrations in graphene nanoribbons and nanorings under a thermal gradient. We consider a wide range of temperature, nanoribbon widths up to…
Molecular dynamics simulation is used to study thermally activated migration of hydrogen atoms in graphone, a magnetic semiconductor formed of a graphene monolayer with one side covered with hydrogen so that hydrogen atoms are adsorbed on…