Related papers: A minimizing principle for the Poisson-Boltzmann e…
An energy functional for orbital based $O(N)$ calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical…
In this paper we have derived explicitly computable bounds on the error in energy norms for the fully nonlinear Poisson-Boltzmann equation. Together with the computable bounds, we have also obtained efficient error indicators which can…
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…
The Vlasov-Poisson-Boltzmann equation is a classical equation governing the dynamics of charged particles with the electric force being self-imposed. We consider the system in a convex domain with the Cercignani-Lampis boundary condition.…
We analyze the performance of alternating minimization for loss functions optimized over two variables, where each variable may be restricted to lie in some potentially nonconvex constraint set. This type of setting arises naturally in…
We develop a theory of existence of minimizers of energy functionals in vectorial problems based on a nonlocal gradient under Dirichlet boundary conditions. The model shares many features with the peridynamics model and is also applicable…
In this paper, we study local regularity properties of minimizers of nonlocal variational functionals with variable exponents and weak solutions to the corresponding Euler--Lagrange equations. We show that weak solutions are locally bounded…
A nonlinear Poisson--Boltzmann equation with transmission boundary conditions at the interface between two materials is investigated. The model describes the electrostatic potential generated by a vector of ion concentrations in a periodic…
In the article the necessary and sufficient conditions for a representation of Lipschitz function of two variables as a difference of two convex functions are formulated. An algorithm of this representation is given. The outcome of this…
This article develops a primal dual formulation for a primal proximal approach suitable for a large class of non-convex models in the calculus of variations. The results are established through standard tools of functional analysis, convex…
The problem of minimizing the difference of two convex functions is called polyhedral d.c. optimization problem if at least one of the two component functions is polyhedral. We characterize the existence of global optimal solutions of…
We study the properties of convex functionals which have been proposed for the simulation of charged molecular systems within the Poisson-Boltzmann approximation. We consider the extent to which the functionals reproduce the true…
The numerical realization of the dynamic programming principle for continuous-time optimal control leads to nonlinear Hamilton-Jacobi-Bellman equations which require the minimization of a nonlinear mapping over the set of admissible…
Using the multisymplectic Hamiltonian formalism, we propose a Poisson bracket for the electromagnetic field that, in addition to satisfying the restricted principle of relativity, reproduces well-established results from the standard…
We are concerned with the study of the well-posedness of a nonlinear diffusion equation with a monotonically increasing multivalued time-dependent nonlinearity derived from a convex continuous potential having a superlinear growth to…
The non-linear Poisson-Boltzmann equation for a circular, uniformly charged platelet, confined together with co- and counter-ions to a cylindrical cell, is solved semi-analytically by transforming it into an integral equation and solving…
We investigate a class of composite nonconvex functions, where the outer function is the sum of univariate extended-real-valued convex functions and the inner function is the limit of difference-of-convex functions. A notable feature of…
A new protocol for linearization of the Poisson-Boltzmann equation is proposed and the resultant electrostatic equation coincides formally with the Debye-Huckel equation, the solution of which is well known for many electrostatic problems.…
We study the Boltzmann equation in a smooth bounded domain featuring a mixed boundary condition. Specifically, gas particles experience specular reflection in two parallel plates, while diffusive reflection occurs in the remaining portion…
We define a finite element method for the coupling of Stokes and nonlinear Poisson--Boltzmann equations. The novelty in the formulation is that the coupling from the electric potential to the drag in the momentum balance is rewritten as a…