Related papers: Current-induced forces for nonadiabatic molecular …
We consider a two-level system coupled to contacts as a model for charge pump under external laser pulse. The model represents a charge-transfer molecule in a junction, and is a generalization of previously published results [B. D.…
A new methodology of simulating nonadiabatic dynamics using frozen-width Gaussian wavepackets within the moving crude adiabatic representation with the on-the-fly evaluation of electronic structure is presented. The main feature of the new…
We derive an explicit form for the electronic friction as felt by a molecule near a metal surface for the general case that molecule-metal couplings depend on nuclear coordinates. Our work generalizes a previous study by von Oppen et al…
Recent developments in theoretical modeling and in computational power have allowed us to make significant progress on a goal not achieved yet in nuclear theory: a fully microscopic theory of nuclear fission. The complete microscopic…
We address the connection between negative electronic friction and non-Markovian effects in the nonadiabatic vibrational dynamics of molecules interacting with metal surfaces under nonequilibrium conditions. We show that a generic…
Current formulations of nonequilibrium thermodynamics of open chemical reaction networks only consider chemostats as free-energy sources sustaining nonequilibrium behaviours. Here, we extend the theory to include incoherent light as a…
We study the dynamics of initial nucleation processes of photoinduced structural change of molecular crystals. In order to describe the nonadiabatic transition in each molecule, we employ a model of localized electrons coupled with a fully…
An ab initio quantum-classical mixed scheme for the time evolution of electrode-device-electrode systems is introduced to study nuclear dynamics in quantum transport. Two model systems are discussed to illustrate the method. Our results…
We derive expressions of interatomic force and heat current for many-body potentials such as the Tersoff, the Brenner, and the Stillinger-Weber potential used extensively in molecular dynamics simulations of covalently bonded materials.…
The stochastic driving force exerted by a single molecular motor (e.g., a kinesin, or myosin) moving on a periodic molecular track (microtubule, actin filament, etc.) is discussed from a general viewpoint open to experimental test. An…
We show for Markov diffusion processes that the quadratic entropic bound, recently derived for the rate functions of nonequilibrium currents, can be seen as being produced by an effective process that creates current fluctuations in a…
Static nonreciprocal forces between particles generically drive persistent motion reminiscent of self-propulsion. Here, we demonstrate that reciprocity-breaking fluctuations about a reciprocal mean coupling strength are sufficient to…
Using Brownian dynamics computer simulations we investigate the dynamics of the one-body density and one-body current in a one-dimensional system of particles that interact with a repulsive Gaussian pair potential. We systematically split…
We show that in experimental atomic force microscopy studies of the lifetime distribution of mechanically stressed folded proteins the effects of externally applied fluctuations can not be distinguished from those of internally present…
We study the drag force on uniformly moving inclusions which interact linearly with dynamical free field theories commonly used to study soft condensed matter systems. Drag forces are shown to be nonlinear functions of the inclusion…
Closed nonrelativistic (nonretarded) theory of conservative and dissipative electromagnetic forces and heat exchange between moving particles (nanoprobes) and a surface (flat and cylindrical) is reviewed. The formalism is based on methods…
We calculate tangential forces applied to a ground state atom (nanoparticle) moving with nonrelativistic velocity parallel to the surface of Drude -modelled or Lorentz -modelled half -space using the formalism of fluctuation…
We consider two spin-1/2 particles with isotropic Heisenberg interaction, as the working substance of a quantum heat engine. We observe a frictional effect on the adiabatic branches of the heat cycle, which arises due to an inhomogeneous…
A first-principles approach to describe electron dynamics in open quantum systems driven far from equilibrium via external time-dependent stimuli is introduced. Within this approach, the driven Liouville von Neumann methodology is used to…
A general framework for performing event-driven simulations of systems with semi-flexible or rigid bodies interacting under impulsive torques and forces is outlined. Two different approaches are presented. In the first, the dynamics and…