Related papers: Efficient electron open boundaries for simulating …
With the great development of parallel computing techniques, the particle-particle (PP) model has been successfully applied in a number of plasma applications. Comparing to particle-mesh (PM) models, for example the widely used…
Universal properties of the Coulomb interaction energy apply to all many-electron systems. Bounds on the exchange-correlation energy, inparticular, are important for the construction of improved density functionals. Here we investigate one…
We discuss a method to calculate with quantum molecular dynamics simulations the rate of energy exchanges between electrons and ions in two-temperature plasmas, liquid metals and hot solids. Promising results from this method were recently…
A diffuse interface (phase field) model for an electrochemical system is developed. We describe the minimal set of components needed to model an electrochemical interface and present a variational derivation of the governing equations. With…
The accurate simulation of real--time quantum transport is notoriously difficult, requiring a consistent scheme to treat incoming and outgoing fluxes at the boundary of an open system. We demonstrate a method to converge non--equilibrium…
We obtain exact upper and lower bounds on the steady state drift velocity, and kinetic energy of electrons, driven by an external field in a weakly ionized plasma (swarm approximation). The scattering is assumed to be elastic with…
We propose a new model suitable for a nonequilibrium molecular dynamics (MD) simulation of electrical conductors. The model consists of classical electrons and atoms. The atoms compose a lattice vibration system. The electrons are scattered…
The activity and dynamics of excitable cells are fundamentally regulated and moderated by extracellular and intracellular ion concentrations and their electric potentials. The increasing availability of dense reconstructions of excitable…
Particle-in-cell (PIC) simulations are widely used as a tool to investigate instabilities that develop between a collisionless plasma and beams of charged particles. However, even on contemporary supercomputers, it is not always possible to…
The electronic conductance of a molecule making contact to electrodes is determined by the coupling of discrete molecular states to the continuum electrode density of states. Interactions between bound states and continua can be modeled…
We discuss the properties of interacting electrons on a finite chain with open boundary conditions. We extend the Haldane Luttinger liquid description to these systems and study how the presence of the boundaries modifies various…
Here, we propose a platform based on ultra-cold fermionic molecules trapped in optical lattices to simulate nonadiabatic effects, as they appear in certain molecular dynamical problems. The idea consists of a judicious choice of two…
The interaction of the electromagnetic field with a two dimensional plasma sheet intended to describe the pi-electrons of a carbon nano-tube or a $C_{60}$ molecule is investigated. By integrating out first the displacement field of the…
We report on the self-induced electron trapping occurring in a ultracold neutral plasma that is set to expand freely. At the early stages of the plasma, the ions are not thermalized follow a Gaussian spatial profile, providing the trapping…
Cells and cellular organelles are encapsulated by nanometrically thin membranes whose main component is a lipid bilayer. In the presence of electric fields, the ion-impermeable lipid bilayer acts as a capacitor and supports a potential…
Artificial electrostatic potentials can be present in supercells constructed for atomistic simulations of surfaces and interfaces in ionic crystals. Treating the ions as point charges, we systematically derive an electrostatic formalism for…
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
In most electronic devices, electric current of both types (electrons and holes) flows through a junction. Usually the boundary conditions have been formulated exclusively for open circuit. The boundary conditions proposed here bypass this…
As proved by previous study, the similarity of electromagnetic processes in plasmas will be violated by Coulomb collisions between electron and ions. Therefore, there is no similarity in highly ionized collisional plasma. But the situation…
The method of molecular dynamics is used to study behavior of a ultracold non-ideal ion-electron Be plasma in a uniform magnetic field. Our simulations yield an estimate for the rate of electron-ion collisions which is…