Related papers: Analytic Theory of Finite-size Effects in Supercel…
Plane wave density functional theory codes generally assume periodicity in all three dimensions. This causes difficulties when studying charged systems, for instance energies per unit cell become infinite, and, even after being renormalised…
We present a theoretical study of a nanowire made of a three-dimensional topological insulator. The bulk topological insulator is described by a continuum-model Hamiltonian, and the cylindrical-nanowire geometry is modelled by a hard-wall…
We consider the $\frac{\lambda}{4!}(\phi^{4}_{1}+\phi^{4}_{2})$ model on a d-dimensional Euclidean space, where all but one of the coordinates are unbounded. Translation invariance along the bounded coordinate, z, which lies in the interval…
We investigate the description of excitonic effects within time-dependent density-functional theory (TDDFT). The exchange-correlation kernel f_xc introduced in TDDFT allows a clear separation of quasiparticle and excitonic effects. Using a…
The influence of a chemically or electrically heterogeneous distribution of interaction sites at a planar substrate on the number density of an adjacent fluid is studied by means of classical density functional theory (DFT). In the case of…
We theoretically study finite temperature properties of interacting fermion systems under geometrical frustration in the charge degree of freedom. Physical quantities such as charge structure factors, the specific heat, and the entropy, of…
This paper proposes an efficient FDTD technique for determining electromagnetic fields interacting with a finite-sized 2D and 3D periodic structures. The technique combines periodic boundary conditions---modelling fields away from the edges…
The electrical double layer (EDL) at aqueous solution-metal oxide interfaces critically affects many fundamental processes in electrochemistry, geology and biology, yet understanding its microscopic structure is challenging for both theory…
We extend the classical Gouy-Chapman model of two planar parallel interacting double-layers, which is used as a first approximation to describe the force between colloidal particles, by considering the finite-thickness of the colloids. The…
We consider four- and six-fermion interacting models at finite temperature and density. We construct the corresponding free energies and investigate the appearance of first- and second-order phase transitions. Finite-size effects on the…
We investigate the finite size corrections to the equilibrium magnetization of an Ising model on a random graph with $N$ nodes and $N^{\gamma}$ edges, with $1 < \gamma \leq 2$. By conveniently rescaling the coupling constant, the free…
We investigate end-effects in the ion distribution around strongly charged, flexible polyelectrolytes with a quenched charge distribution by molecular dynamics simulations of dilute polyelectrolyte solutions. We take the counterions…
We offer a streamlined and computationally powerful characterization of higher representations (higher charges) for defect operators under generalized symmetries, employing the powerful framework of Symmetry TFT $\mathcal{Z}(\mathcal{C})$.…
We examine the edge states of the Dirac electrons in the molecular material \alpha-(BEDT-TTF)2I3 with electron-electron interactions. Based on the analysis of the extended Hubbard model with the Hartree-Fock approximation, we show that the…
Any interface boundary in an equilibrium system of Coulomb particles is accompanied by the existence of a finite difference in the average electrostatic potential through this boundary. The discussed interface potential drop is a…
Ensemble Density Functional Theory (EDFT) is a generalization of ground-state Density Functional Theory (GS DFT), which is based on an exact formal theory of finite collections of a system's ground and excited states. EDFT in various forms…
The structural diversity of the solute molecules involved in biomolecular processes necessitates the characterization of the forces between charged macromolecules beyond the point-ion description. From the field theoretic partition function…
Finite size effects for the Ising Model coupled to two dimensional random surfaces are studied by exploiting the exact results from the 2-matrix models. The fixed area partition function is numerically calculated with arbitrary precision by…
The charge distribution at the interface between two electrolytes is studied for the case of non-vanishing ion fluxes. The analysis is an extension of the established Verwey-Niessen theory to non-equilibrium situations. Applying matched…
The one-dimensional Holstein model and its generalizations have been studied extensively to understand the effects of electron-phonon interaction. The half-filled case is of particular interest, as it describes a transition from a metallic…