Related papers: A novel formulation of nonlocal electrostatics
The Poisson-Boltzmann (PB) theory is widely used to depict ionic systems. As a mean-field theory, the PB theory neglects the correlation effect in the ionic atmosphere and leads to deviations from experimental results as the concentration…
The Poisson-Boltzmann equation offers an efficient way to study electrostatics in molecular settings. Its numerical solution with the boundary element method is widely used, as the complicated molecular surface is accurately represented by…
When continuous rotational invariance of a two-dimensional fluid is broken to the discrete, dihedral subgroup $D_6$ - the point group of an equilateral triangle - the resulting anisotropic hydrodynamics breaks both spatial-inversion and…
We introduce an effective action for non-dissipative magnetohydrodynamics. A crucial guiding principle is the generalized global symmetry of electrodynamics, which naturally leads to introducing a "dual photon" as the degree of freedom…
We consider the two-dimensional water-wave problem with a general non-zero vorticity field in a fluid volume with a flat bed and a free surface. The nonlinear equations of motion for the chosen surface and volume variables are expressed…
We have developed and implemented an implicit electrolyte model in the Vienna Ab initio Simulation Package (VASP) that includes nonlinear dielectric and ionic responses as well as a nonlocal definition of the cavities defining the spatial…
We propose a coordinate-invariant geometric formulation of the GENERIC stochastic differential equation, unifying reversible Hamiltonian and irreversible dissipative dynamics within a differential-geometric framework. Our construction…
The molecular density functional theory of fluids provides an exact theory for computing solvation free energies in implicit solvents. One of the reasons it has not received nearly as much attention as quantum density functional theory for…
In article the following tasks on computer modeling of electric fields are analyzed: 1) calculation of distribution of potential for the field created by two parallel plates and charged bodies in the non-uniform environment; 2) calculation…
The dissipative properties of spatially nonlocal conductors are investigated in the context of quantum friction acting on an atom moving above a macroscopic body. The focus is on an extended version of the hydrodynamic model for the bulk…
A novel energy minimization formulation of electrostatics that allows computation of the electrostatic energy and forces to any desired accuracy in a system with arbitrary dielectric properties is presented. An integral equation for the…
The work reviews on a general level various modified Poisson-Boltzmann equations and demonstrates their use on the specific system of charged particles at an interface. This system is special, first, because it exhibits the long-range…
In this work we devise a theoretical and computational method to compute the elastic scattering of electrons from a non-spherical potential, such as in the case of molecules and molecular aggregates. Its main feature is represented by the…
Most organic and inorganic surfaces (e.g., glass, nucleic acids or lipid membranes) become charged in aqueous solutions. The resulting ionic distribution induces effective interactions between the charged surfaces. Stacks of like-charged…
A flexoelectric peridynamic (PD) theory is proposed. Using the PD framework, the formulation introduces, perhaps for the first time, a nanoscale flexoelectric coupling that entails non-uniform strain in centrosymmetric dielectrics. This…
Starting from the microscopic reduced Hartree-Fock equation, we derive the nanoscopic linearized Poisson-Boltzmann equation for the electrostatic potential associated with the electron density.
This paper explores the application of Madelung hydrodynamic models to study two-dimensional electron gases, with a focus on nonlocal plasmonics and nonlinear optics. We begin by reviewing the derivation of the Madelung equations. Using the…
At mesoscopic scales electrolyte solutions are modeled by the fluctuating generalized Poisson-Nernst-Planck (PNP) equations [J.-P. P\'eraud et al., Phys. Rev. F, 1(7):074103, 2016]. However, at length and time scales larger than the Debye…
In computational biochemistry and biophysics, understanding the role of electrostatic interactions is crucial for elucidating the structure, dynamics, and function of biomolecules. The Poisson-Boltzmann (PB) equation is a foundational tool…
Spectral methods are well suited for solving hydrodynamic problems in which the self-gravity of the flow needs to be considered. Because Poisson's equation is linear, the numerical solution for the gravitational potential for each…