Related papers: Ab initio current-induced molecular dynamics
An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…
We present a new method of conducting molecular dynamics simulation in isothermal-isobaric ensemble based on Langevin equations of motion. The stochastic coupling to all particle and cell degrees of freedoms is introduced in a correct way,…
A new approach to the perturbative analysis of dynamical systems, which can be described approximately by soliton solutions of integrable nonlinear wave equations, is employed in the case of small-amplitude solutions of the ion acoustic…
We present a quaternion inspired formalism specifically developed to evaluate the intensity of the electrical current that traverses a single molecule connected to two semi-infinite electrodes as the applied external bias is varied. The…
To investigate inelastic electron scattering, which is ubiquitous in various fields of study, we carry out ab initio study of the real-time dynamics of a one-dimensional electron wave packet scattered by a hydrogen atom using different…
Formation of the nonequilibrium subsystem in dynamical processes during defect generation is simulated by means of molecular dynamics. A particular process of dissipation of the low-frequency acoustic emission into high-frequency…
We present a model in which the immediate environment of a bistable system is a molecular chain which in turn is connected to a thermal environment of the Langevin form. The molecular chain consists of masses connected by harmonic or by…
Understanding transport processes in complex nanoscale systems, like ionic conductivities in nanofluidic devices or heat conduction in low dimensional solids, poses the problem of examining fluctuations of currents within nonequilibrium…
We investigate the asymptotic properties of the large deviation function of the integrated particle current in systems, in or out of thermal equilibrium, whose dynamics exhibits anomalous diffusion. The physical systems covered by our study…
We lay down the {\em ab initio} many-body quantum theory of electrons and phonons in- and out-of-equilibrium at any temperature. We begin by addressing a fundamental issue concerning the {\em ab initio} Hamiltonian in the harmonic…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
Advanced thermostats for molecular dynamics are proposed on the base of the rigorous Langevin dynamics. Because the latter accounts for the subsystem-bath interactions in details, the bath anisotropy and nonuniformity are described via the…
We consider several fundamental optical phenomena involving single molecules in biased metal-molecule-metal junctions. The molecule is represented by its highest occupied and lowest unoccupied molecular orbitals, and the analysis involves…
Instead of computing magneticallly induced (MI) current densities (CD) via the wave function and their quatum mechanical definition one can also use the differential form of the Amp\`ere-Maxwell law to obtain them from spatial derivatives…
A nonlinear time dependent fluid simulation model is developed that describes the evolution of magnetohydrodynamic waves in the presence of collisional and charge exchange interactions of a partially ionized plasma. The partially ionized…
We study electron transport in molecular nanojunctions that are driven by incoherent radiation using Markovian quantum dynamics based on the Lindblad quantum master equation. General expressions for the transient electron and photon…
Mass tensor molecular dynamics was first introduced by Bennett [J. Comput. Phys. 19, 267 (1975)] for efficient sampling of phase space through the use of generalized atomic masses. Here, we show how to apply this method to ab initio…
The inclusion of electronic polarization is of crucial importance in molecular simulations of systems containing charged moieties. When neglected, as often done in force field simulations, charge-charge interactions in solution may become…
These are notes for lectures delivered at the NATO ASI on Dynamics in Leiden, The Netherlands, in July 1998. The quantum kinetic theory for noninteracting electrons in a disordered solid is introduced and discussed. We first use many-body…
We present and discuss a general density-matrix description of energy-dissipation and decoherence phenomena in open quantum systems, able to overcome the intrinsic limitations of the conventional Markov approximation. In particular, the…