Related papers: Small Volume Fraction Limit of the Diblock Copolym…
Degenerate Cahn-Hilliard phase-field models provide a robust approximation of surface-diffusion-driven interface motion without explicit front tracking. In computations, however, the geometric volume enclosed by the interface -- the region…
We consider electrostatic interactions in two classes of nanostructures embedded in a three dimensional space: (1) helical nanotubes, and (2) thin films with uniform bending (i.e., constant mean curvature). Starting from the atomic scale…
Fractional Dirac materials (FDMs) feature a fractional energy-momentum relation $E(\vec{k}) \sim |\vec{k}|^{\alpha}$, where $\alpha \; (<1)$ is a real noninteger number, in contrast to that in conventional Dirac materials with $\alpha=1$.…
We report on a methodology for the treatment of the Coulomb energy and potential in Kohn-Sham density functional theory that is free from self-interaction effects. Specifically, we determine the Coulomb potential given as the functional…
While in principle exact, Kohn-Sham density functional theory -- the workhorse of computational chemistry -- must rely on approximations for the exchange-correlation functional. Despite staggering successes, present-day approximations still…
We examine the impact of quantum confinement on the interaction potential between two charges in two-dimensional semiconductor nanosheets in solution. The resulting effective potential depends on two length scales, namely the thickness $d$…
We consider a classical system of n charged particles in an external confining potential, in any dimension d larger than 2. The particles interact via pairwise repulsive Coulomb forces and the coupling parameter scales like the inverse of n…
This article is concerned with the problem of minimising the Willmore energy in the class of \emph{connected} surfaces with prescribed area which are confined to a small container. We propose a phase field approximation based on De Giorgi's…
Using the delta correction to the standard free energy \cite{bc} in the elastic setting with a quadratic foundation term and some parameters, we introduce a one dimension only model for strong segregation in diblock copolymers, whose sharp…
Discrete delta functions define the limits of attainable spatial resolution for all imaging systems. Here we construct broad, multi-dimensional discrete functions that replicate closely the action of a Dirac delta function under aperiodic…
This paper studies the derivation of the quadratic porous medium equation and a class of cross-diffusion systems from nonlocal interactions. We prove convergence of solutions of a nonlocal interaction equation, resp. system, to solutions of…
We analyze the depletion interaction between two hard colloids in a hard--sphere solvent and pay special attention to the limit of large size ratio between colloids and solvent particles which is governed by the well--known Derjaguin…
We prove compactness with respect to $\Gamma$-convergence for a general class of non-local energies modelled after the ones considered in [Gobbino, CPAM (1998)]. We give an integral representation result for the limits, which are free…
The screened Coulomb interaction between a pair of infinite parallel planes with spatially varying surface charge is considered in the limit of small electrical potentials for arbitrary Debye lengths. A simple expression for the disjoining…
The density functional theory (DFT) interaction energy of a dimer is rigorously derived from the monomer densities. To this end, the supermolecular energy bifunctional is formulated in terms of mutually orthogonal sets of orbitals of the…
This paper concerns the construction and analysis of a numerical scheme for a mixed discrete-continuous fragmentation equation. A finite volume scheme is developed, based on a conservative formulation of a truncated version of the…
We revisit the homogenization problem for the Poisson equation in periodically perforated domains with zero Neumann data at the boundary of the holes and prescribed Dirichlet data at the outer boundary. It is known that, if the periodicity…
We consider the vacuum energy of the electromagnetic field in the background of spherically symmetric dielectrics, subject to a cut-off frequency in the dispersion relations. The effect of this frequency dependent boundary condition between…
The goal of this paper is to solve a long standing open problem, namely, the asymptotic development of order $2$ by $\Gamma$-convergence of the mass-constrained Cahn-Hilliard functional. This is achieved by introducing a novel rearrangement…
We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…