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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…
This paper reviews some selected approaches to the description of transport properties, mainly electroconductivity, in crystalline and disordered metallic systems. A detailed qualitative theoretical formulation of the electron transport…
Aging and stability of gaseous ionization detectors are intricately related to charging up, accumulation of space charge and formation of discharges. All these phenomena, in their turn, depend on the dynamics of charged particles within the…
We show how to evaluate mobility profiles, characterizing the transport of confined fluids under a perturbation, from equilibrium molecular simulations. The correlation functions derived with the Green-Kubo formalism are difficult to sample…
We study the mobility of a charged colloidal particle in a constant homogeneous electric field by means of computer simulations. The simulation method combines a lattice Boltzmann scheme for the fluid with standard Langevin dynamics for the…
A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X$^-$, X = F-At) in water. This approach is based on electronic structure calculations combining the relativistic…
A kinetic approach for the evolution of ultracold neutral plasmas including interionic correlations and the treatment of ionization/excitation and recombination/deexcitation by rate equations is described in detail. To assess the…
We study ionic and mass transport in a liquid crystalline fluid film in its nematic phase under an applied electrostatic field. Both analytic and numerical solutions are given for some prototypical configurations of interest in…
A vibrational model of transport properties of dense fluids assumes that solid-like oscillations of atoms around their temporary equilibrium positions dominate the dynamical picture. The temporary equilibrium positions of atoms do not form…
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 consider a system of multiple insulating rigid bodies moving inside of an electrically conducting compressible fluid. In this system we take into account the interaction of the fluid with the bodies as well as with the electromagnetic…
In this paper we present a computer simulation study of ionic conductivity in solid polymeric electrolytes. The multiphase nature of the material is taken into account. The polymer is represented by a regular lattice whose sites represent…
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…
We propose a first-principles time-dependent density functional theoretical (TDDFT) approach in momentum (P) space for quantitative study of electron transport in molecular devices under arbitrary biases. In this approach, the basic…
The phase behaviour and dynamics of molecular ionic liquids are studied using primitive models and extensive computer simulations. The models account for size disparity between cation and anion, charge location on the cation, and…
The quasiparticle method, which has achieved a great success in solid state electronics and crystal lattice vibration, is adopted to study the solid state ion transport. A general recipe is put forward to map the classical solid state ion…
A thermodynamically consistent particle-based model for fluid dynamics with continuous velocities and a non-ideal equation of state is presented. Excluded volume interactions are modeled by means of biased stochastic multiparticle…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
The nonlinear fluid theory developed by Schamel suggests a modified KdV equation to describe the temporal evolution of ion acoustic (IA) solitons in the presence of trapped electrons. The validity of this theory is studied here by verifying…
We propose a new scheme for supplying voltages to the electrodes of microfabricated ion traps, enabling access to a regime in which changes to the trapping potential are made on timescales much shorter than the period of the secular…