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Local(multiplicative) effective potential energy theories of electronic structure comprise the transformation of the Schr{\"o}dinger equation for interacting fermi systems to model noninteracting fermi or bose systems whereby the equivalent…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
While semiconductor electronics is at heart of modern world, and now uses 5nm or smaller processes of single atoms, it seems there are missing models of actual electron currents in these scales - which could help with more conscious design…
We present first principles simulations of the direct collisionless coupling of the free energy of fusion-born ions into electron current in a magnetically confined fusion plasma. These simulations demonstrate, for the first time, a key…
The Darwin approximation is investigated for its possible use in simulation of electromagnetic effects in large size, high frequency capacitively coupled discharges. The approximation is utilized within the framework of two different fluid…
Droplets form a cornerstone of the spatiotemporal organization of biomolecules in cells. These droplets are controlled using physical processes like chemical reactions and imposed gradients, which are costly to simulate using traditional…
Simulation results are presented to demonstrate electron temperature and electrical potential development in dilute and cold plasma development. The simulation method is a hybrid method which adopted fluid model for electrons due to their…
The transport of energetic electrons is sensitive to magnetic perturbations. By using 3D numerical simulation of test particle drift orbits we show that the transport of untrapped electrons through an open region with magnetic perturbations…
We propose a very simple but realistic enough model which allows to include a large number of molecules in molecular dynamics MD simulations of these bilayers, but nevertheless taking into account molecular charge distributions, flexible…
We simulate the electrical response of multiple disjoint biological 3D cells undergoing an electropermeabilization process. Instead of solving the boundary value problem in the unbounded volume, we reduce it to a system of boundary…
In this paper, the authors study the limit of a sharp interface model for the solvation of charged molecules in an implicit solvent as the number of solute molecules and the size of the surrounding box tend to infinity. The energy is given…
The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…
The extracellular space has an ambiguous role in neuroscience. It is present in every physiologically relevant system and often used as a measurement site in experimental recordings, but it has received subordinate attention compared to the…
Relevant information about the nature of the dynamics of ions in electrolytes can be obtained by studying the nonlinear dependence on an applied electric field. Here we use molecular dynamics (MD) simulations to study the field effects for…
We study a 1D geometry of a plasma confined between two conducting floating walls with applications to laboratory plasmas. These plasmas are characterized by a quasi-neutral bulk that is joined to the wall by a thin boundary layer called…
At high pressure electric discharges typically grow as thin, elongated filaments. In a numerical simulation this large aspect ratio should ideally translate into a narrow, cylindrical computational domain that envelops the discharge as…
Using simple physical arguments we investigate the capabilities of a quantum computer based on cold trapped ions. From the limitations imposed on such a device by spontaneous decay, laser phase coherence, ion heating and other sources of…
We study the response of a model micro-electrochemical cell to a large ac voltage of frequency comparable to the inverse cell relaxation time. To bring out the basic physics, we consider the simplest possible model of a symmetric binary…
A comprehensive description of molecular electron transfer reactions is essential for our understanding of fundamental phenomena in bio-energetics and molecular electronics. Experimental studies of molecular systems in condensed-phase…
The dissipation mechanism of the magnetic energy in turbulent collisionless space and astrophysical plasmas is still not well understood. Its investigation requires efficient kinetic simulations of the energy transfer in collisionless…