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Nanoscale molecular-electronic devices and machines are emerging as promising functional elements, naturally flexible and efficient, for next generation technologies. A deeper understanding of carrier dynamics in molecular junctions is…
We propose a new model to describe diffusion processes within active deformable media. Our general theoretical framework is based on physical and mathematical considerations, and it suggests to use diffusion tensors directly coupled to…
Controllable nonlinear quantum interactions are a much sought after target for modern quantum technologies. They are typically difficult and costly to engineer for bespoke purposes. However controllable nonlinearities may have always been…
The use of energy functionals based on density as the basic variable is advocated for ab initio molecular dynamics. It is demonstrated that the constraint of positivity of density can be incorporated easily by using square root density for…
In recent years, several artificial molecular motors driven and controlled by electric currents have been proposed. Similar to Brownian machines, these systems work by turning random inelastic tunneling events into a directional rotation of…
We compute the nonconservative electric dipole forces between two atoms, one of which is initially excited. These forces derive from the time variation of the longitudinal electromagnetic momentum. In contrast to the conservative…
We establish a mathematically rigorous, general and quantitative framework to describe currents of non- (or weakly) interacting, indistinguishable particles driven far from equilibrium. We derive tight upper and lower bounds for the…
The static friction between crystalline surfaces separated by a molecularly thin layer of adsorbed molecules is calculated using molecular dynamics simulations. These molecules naturally lead to a finite static friction that is consistent…
We present a novel quantum-classical approach to non-adiabatic dynamics, deduced from the coupled electronic and nuclear equations in the framework of the exact factorization of the electron-nuclear wave function. The method is based on the…
Nonadiabatic quantum interferences emerge whenever nuclear wavefunctions in different electronic states meet and interact in a nonadiabatic region. In this work, we analyze how nonadiabatic quantum interferences translate in the context of…
The mechanics of cells is strongly affected by molecular motors that generate forces in the cellular cytoskeleton. We develop a model for cytoskeletal networks driven out of equilibrium by molecular motors exerting transient contractile…
We consider the fluctuations of a time-integrated particle current around an atypical value in a generic stochastic Markov process involving classical particles with two-site interaction and hardcore repulsion on a finite one-dimensional…
In a one-dimensional elastic medium with finite correlation length and purely relaxational dynamics, we calculate the time dependence of the elastic force F(t) exchanged between two active inclusions that trigger an elastic deformation at…
We calculate a current and its fluctuation in a two-state stochastic system under a periodic perturbation. The system could be interpreted as a channel on a cell surface or a single Michaelis-Menten catalyzing enzyme. It has been shown that…
We present a detailed account of the technical aspects of stochastic quantum molecular dynamics, an approach introduced recently by the authors [H. Appel and M. Di Ventra, Phys. Rev. B 80 212303 (2009)] to describe coupled electron-ion…
Nonequilibrium electron dynamics in solids is an important subject from both fundamental and technological points of view. The recent development of laser technology has enabled us to study ultrafast electron dynamics in the time domain.…
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…
A method for designing variational principles for the dynamics of a possibly dissipative and non-conservatively forced chain of particles is demonstrated. Some qualitative features of the formulation are discussed.
Spatially varying magnetic textures can exhibit electric-current-induced dynamics as a result of the spin-transfer torque effect. When such a magnetic system is electrically driven, an electric field is generated, which is called the…
In this article, it is pointed out that Faraday induction can be treated from an untraditional, particle-based point of view. The electromagnetic fields of Faraday induction can be calculated explicitly from approximate point-charge fields…