Related papers: Current-induced forces for nonadiabatic molecular …
In recent years, there has been an increasing interest in nanoelectromechanical devices, current-driven quantum machines, and the mechanical effects of electric currents on nanoscale conductors. Here, we carry out a thorough study of the…
During the last years there has been an increasing excitement in nanomotors and particularly in current-driven nanomotors. Despite the broad variety of stimulating results found, the regime of strong Coulomb interactions has not been fully…
The expression for the force on an ion in the presence of current can be derived from first principles without any assumption about its conservative character. However, energy functionals have been constructed that indicate that this force…
A new approach to calculating current-induced forces in charge transport through nanosystems is introduced. Starting from the fully quantum mechanical hierarchical equations of motion formalism, a timescale separation between electronic and…
The molecular junction geometry is modelled in terms of nuclear degrees of freedom that are embedded in a stochastic quantum environment of non-equilibrium electrons. Time-evolution of the molecular geometry is governed via a mean force, a…
An accurate description of electron-ion interactions in materials is crucial for our understanding of their equilibrium and non-equilibrium properties. Here, we assess the properties of frictional forces experienced by ions in…
Expressions for intermolecular forces and torques, derived from pair potentials between rigid non-spherical units, are presented. The aim is to give compact and clear expressions, which are easily generalised, and which minimise the risk of…
We extend the ab initio molecular dynamics (AIMD) method based on density functional theory to the nonequilibrium situation where an electronic current is present in the electronic system. The dynamics is treated using the semi-classical…
We present quantum electron transport theory that incorporates dynamical effects of motion of atoms on electrode-molecule interfaces in the calculations of the electric current. The theory is based on non-equilibrium Green's functions. We…
Current-induced torque is formulated based on the spin continuity equation. The formulation does not rely on the assumption of separation of local spin and charge degrees of freedom, in contrast to approaches based on the $s$-$d$ model or…
Molecule-electrode interfaces in molecular electronic junctions are prone to chemical reactions, structural changes, and localized heating effects caused by electric current. These can be exploited for device functionality or may be…
Nanoelectromechanical systems are characterized by an intimate connection between electronic and mechanical degrees of freedom. Due to the nanoscopic scale, current flowing through the system noticeably impacts the vibrational dynamics of…
Current induced forces are not only related with the discrete nature of electrons but also with its quantum character. It is natural then to wonder about the effect of decoherence. Here, we develop the theory of current induced forces…
In recent years there has been an increasing interest in nanomachines. Among them, current-driven ones deserve special attention as quantum effects can play a significant role there. Examples of the latter are the so-called adiabatic…
We analyze the operation of a molecular machine driven by the non-adiabatic variation of external parameters. We derive a formula for the integrated flow from one configuration to another, obtain a "no-pumping theorem" for cyclic processes…
We develop nonequilibribrium Green's function based transport theory, which includes effects of nonadiabatic nuclear motion in the calculation of the electric current in molecular junctions. Our approach is based on the separation of slow…
We derive and employ a semi-classical Langevin equation obtained from path-integrals to describe the ionic dynamics of a molecular junction in the presence of electrical current. The electronic environment serves as an effective…
In Molecular Dynamics (MD), the forces applied to atoms derive from potentials which describe the energy of bonds, valence angles, torsion angles, and Lennard-Jones interactions of which molecules are made. These de finitions are classic;…
An analytical expression for the current through a single level quantum dot for arbitrary strength of the on-site electron-electron interaction is derived beyond standard mean-field theory. By describing the localised states in terms of…
An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…