Related papers: Free-energy functionals of the electrostatic poten…
The electrostatic interaction between two non-identical, moderately charged colloids situated in close proximity of each other at a fluid interface is studied. By resorting to a well-justified model system, this problem is analytically…
An important physical model describing the dynamics of dilute weakly ionized plasmas in the collisional kinetic theory is the Vlasov-Poisson-Boltzmann system for which the plasma responds strongly to the self-consistent electrostatic force.…
In this work a dynamical system approach is taken to systematically investigate the one-dimensional classical Poisson-Boltzmann (PB) equation with various boundary conditions. This framework, particularly, the phase space portrait, has a…
We introduce a functional of the local spectral electron density which can be used to to compute the total energy and the local spectral function of strongly-correlated materials. We illustrate the applicability of the method by using as an…
The Poisson-Boltzmann equation is widely used to model molecular electrostatics; however, it is usually solved in linearised form because the sinh nonlinearity is challenging, limiting its applicability in highly charged systems such as…
Statistically studied are the equilibrium characteristics of a subsystem of mobile charges of one sort, taking into account the subsystem of fixed charges of the opposite sign creating a compensating electric background. The distribution of…
For multispecies ions, we study boundary layer solutions of charge conserving Poisson-Boltzmann (CCPB) equations [50] (with a small parameter \k{o}) over a finite one-dimensional (1D) spatial domain, subjected to Robin type boundary…
The exact universal functional of integer charge leads to an extension to fractional charge asymptotically when it is applied to a system made of asymptotically separated densities. The extended functional is asymptotically local and is…
We introduce the notion of electronic enthalpy for first-principles structural and dynamical calculations of finite systems under pressure. An external pressure field is allowed to act directly on the electronic structure of the system…
We study a model Coulomb fluid consisting of dipolar solvent molecules of finite extent generalizing the point-like Dipolar Poisson-Boltzmann model (DPB) previously introduced by Coalson and Duncan (J. Phys. Chem 100, 2612 (1996)) and…
Porous electrodes are widely used in electrochemical systems, where accurately determining electric potentials, particularly overpotentials, is essential for understanding electrode behavior. At the macroscopic scale, porous electrodes are…
This work aims to quantify the physical cost of generating non-local entanglement in systems governed by local interactions. By unifying the quantum speed limit and Lieb-Robinson bounds, we establish an "energy-entanglement performance…
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…
We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…
This work considers charged systems described by the modified Poisson--Nernst--Planck (PNP) equations, which incorporate ionic steric effects and the Born solvation energy for dielectric inhomogeneity. Solving the steady-state modified PNP…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
In this work, we introduce Phi-Module, a universal plugin module that enforces Poisson's equation within the message-passing framework to learn electrostatic interactions in a self-supervised manner. Specifically, each atom-wise…
We examine statistical field theories of polymeric fluids in view of performing numerical simulations. The partition function of these systems can be expressed as a functional integral over real density fields. The introduction of density…
In the present research, a variational technique to modifying the Poisson equation is presented, expanding its modelling capabilities to include a wider range of physical processes and resonant structures. The study examines the…
In local effective potential theories of electronic structure, the electron correlations due to the Pauli exclusion principle, Coulomb repulsion, and correlation-kinetic effects, are all incorporated in the local electron-interaction…