Related papers: Methods for molecular dynamics with nonadiabatic t…

Only very recently, rescaling time has been recognized as a way to achieve adiabatic dynamics in fast processes. The advantage of time-rescaling over other shortcuts to adiabaticity is that it does not depend on the eigenspectrum and…

Time-dependent currents in molecular junctions can be caused by structural fluctuations or interaction with external fields. In this publication, we demonstrate how the hierarchical quantum master equation approach can be used to study…

Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…

An ensemble of classical subsystems interacting with surrounding particles has been considered. In general case, a phase volume of the subsystems ensemble was shown to be a function of time. The evolutional equations of the ensemble are…

The discrete-time quantum walk dynamics can be generated by a time-dependent Hamiltonian, repeatedly switching between the coin and the shift generators. We change the model and consider the case where the Hamiltonian is time-independent,…

Adiabatic approximations break down classically when a constant-energy contour splits into separate contours, forcing the system to choose which daughter contour to follow; the choices often represent qualitatively different behavior, so…

Nonadiabatic dynamics methods are an essential tool for investigating photochemical processes. In the context of employing first principles electronic structure techniques, such simulations can be carried out in a practical manner using…

Nonadiabatic coupling between electrons and molecular motion at metal surfaces leads to energy dissipation and dynamical steering effects during chemical surface dynamics. We present a theoretical approach to the scattering of molecules…

Local-nonlocal coupling approaches provide a means to combine the computational efficiency of local models and the accuracy of nonlocal models. This paper studies the continuous and discrete formulations of three existing approaches for the…

In this paper we continue our work on adaptive timestep control for weakly non- stationary problems. The core of the method is a space-time splitting of adjoint error representations for target functionals due to S\"uli and Hartmann. The…

An elementary excitation in an aggregate of coupled particles generates a collective excited state. We show that the dynamics of these excitations can be controlled by applying a transient external potential which modifies the phase of the…

We consider a periodically driven system where the high-frequency driving protocol consists of a sequence of potentials switched on and off at different instants within a period. We explore the possibility of introducing an adiabatic…

We present a real-time path integral theory for the rate of electron transfer reactions. Using graph theoretic techniques, the dynamics is expressed in a formally exact way as a set of integral equations. With a simple approximation for the…

Adiabatic passage employs a slowly varying time-dependent Hamiltonian to control the evolution of a quantum system along the Hamiltonian eigenstates. For processes of finite duration, the exact time evolving state may deviate from the…

This paper considers systems subject to nonholonomic constraints which are not uniform on the whole configuration manifold. When the constraints change, the system undergoes a transition in order to comply with the new imposed conditions.…

We compare the fluctuations in the velocity and in the fraction of time spent at a given position for minimal models of a passive and an active particle: an asymmetric random walker and a run-and-tumble particle in continuous time and on a…

Inspired by one--dimensional light--particle systems, the dynamics of a non-Hamiltonian system with long--range forces is investigated. While the molecular dynamics does not reach an equilibrium state, it may be approximated in the…

We determine the propagation properties of a quantum particle in a d-dimensional lattice with hopping disorder, delta-correlated in time. The system is delocalized: the averaged transition probability shows a diffusive behavior. Then,…

In the real-time manipulation of quantum states, it is necessary to dynamically control the parameters of the system's Hamiltonian. We have studied the survival probability during the conveyance of a particle by a trapping potential, where…

We consider linear, time-dependent and skew-adjoint perturbations of periodic transport equations on the one-dimensional torus. We describe the long-time behavior of solutions for all non-degenerate perturbations in resonant regime, proving…