Related papers: Modified Poisson-Nernst-Planck model with accurate…
By propagating the many-body Schr\"odinger equation, we determine the exact time-dependent Kohn-Sham potential for a system of strongly correlated electrons which undergo field-induced tunneling. Numerous features are entirely absent from…
We study transport equations for quantum many-particle systems in terms of correlations by applying the general formalism developed in an earlier paper to exactly soluble electron-phonon models. The one-dimensional models considered are the…
It was shown that tunneling current flowing through a system with Coulomb correlations leads to charge redistribution between the different localized states. Simple model consisting of two electron levels have been analyzed by means of…
We report a multiscale modeling study for charged cylindrical nanopores using three modeling levels that include (1) an all-atom explicit-water model studied with molecular dynamics (MD), and reduced models with implicit water containing…
The Poisson-Nernst-Planck (PNP) system is a widely accepted model for simulation of ionic channels. In this paper, we design, analyze, and numerically validate a second order unconditional positivity-preserving scheme for solving a reduced…
Here we study the polaronic transport through molecules weakly connected to metallic electrodes in the nonlinear response regime. Molecule itself is treated as a quantum dot with discrete energy levels, its connection to the electrodes is…
The main goal of this work is to examine the qualitative effect of ion sizes via a steady-state boundary value problem. We study a one-dimensional version of a Poisson-Nernst-Planck system with a local hard-sphere potential model for ionic…
A Fokker-Planck model for the interaction of fast ions with the thermal electrons in a quasi-neutral plasma is developed. When the fast ion population has a net flux (i.e. the distribution of the fast ions is anisotropic in velocity space)…
Particle-particle correlation functions in ionic systems control many of their macroscopic properties. In this work, we use stochastic density functional theory to compute these correlations, and then we analyze their long-range behavior.…
Charge dynamics play essential role in many practical applications such as semiconductors, electrochemical devices and transmembrane ion channels. A Maxwell-Amp\`{e}re Nernst-Planck (MANP) model that describes charge dynamics via…
An ab initio based theoretical approach to describe nonequilibrium many-body effects in molecular transport is developed. We introduce a basis of localized molecular orbitals and formulate the many-body model in this basis. In particular,…
In aqueous solutions, dissolved ions interact strongly with the surrounding water, thereby modifying the solution properties in an ion-specific manner. These ion-hydration interactions can be accounted for theoretically on a mean-field…
The charged pion multiplicity ratio in intermediate energy central heavy-ion collisions has been proposed as a suitable observable to constrain the high density dependence of the isovector part of the equation of state, with contradicting…
We propose a field-theoretical approach based on the thermodynamic perturbation theory and within it derive a grand thermodynamic potential of the inhomogeneous ionic fluid as a functional of electrostatic potential for an arbitrary…
The relativistic corrections for the Dirac-Coulomb system are derived through the method of non-relativistic expansion. By expanding the large and small components of the Dirac wave function and the energy eigenvalues in terms of the square…
Cellular electrophysiology is often modeled using the cable equations. The cable model can only be used when ionic concentration effects and three dimensional geometry effects are negligible. The Poisson model, in which the electrostatic…
Ionic microgels are soft colloidal particles, composed of crosslinked polymer networks, that ionize and swell when dispersed in a good solvent. Swelling of these permeable, compressible particles involves a balance of electrostatic,…
This work is concerned with the stationary Poisson--Nernst--Planck equation with a large parameter which describes a huge number of ions occupying an electrolytic region. Firstly, we focus on the model with a single specie of positive…
We propose a local, O(N) molecular dynamics algorithm for the simulation of charged systems. The long ranged Coulomb potential is generated by a propagating electric field that obeys modified Maxwell equations. On coupling the…
A many-body theory of molecular junction transport based on nonequilibrium Green's functions is developed, which treats coherent quantum effects and Coulomb interactions on an equal footing. The central quantity of the many-body theory is…