General Considerations on the Finite-Size Corrections for Coulomb Systems in the Debye--Hückel Regime

We study the statistical mechanics of classical Coulomb systems in a low coupling regime (Debye--Hückel regime) in a confined geometry with Dirichlet boundary conditions for the electric potential. We use a method recently developed by the authors which relates the grand partition function of a Coulomb system in a confined geometry with a certain regularization of the determinant of the Laplacian on that geometry with Dirichlet boundary conditions. We study several examples of fully confining geometry in two and three dimensions and semi-confined geometries where the system is confined only in one or two directions of the space. We also generalize the method to study systems confined in arbitrary geometries with smooth boundary. We find a relation between the expansion for small argument of the heat kernel of the Laplacian and the large-size expansion of the grand potential of the Coulomb system. This allow us to find the finite-size expansion of the grand potential of the system in general. We recover known results for the bulk grand potential (in two and three dimensions) and the surface tension (for two-dimensional systems). We find the surface tension for three-dimensional systems. For two-dimensional systems our general calculation of the finite-size expansion gives a proof of the existence a universal logarithmic finite-size correction predicted some time ago, at least in the low coupling regime. For three-dimensional systems we obtain a prediction for the curvature correction to the grand potential of a confined system.     

Laplacian transfer across a rough interface: numerical resolution in the conformal plane

We use a conformal mapping technique to study the Laplacian transfer across a rough interface. Natural Dirichlet or Von Neumann boundary condition are simply read by the conformal map. Mixed boundary condition, albeit being more complex can be efficiently treated in the conformal plane. We show in particular that an expansion of the potential on a basis of evanescent waves in the conformal plane allows to write a well-conditioned 1D linear system. These general principle are illustrated by numerical results on rough interfaces.     

General Boundary Conditions for a Majorana Single-Particle in a Box in (1 + 1) Dimensions

We consider the problem of a Majorana single-particle in a box in (1 + 1) dimensions. We show that the most general set of boundary conditions for the equation that models this particle is composed of two families of boundary conditions, each one with a real parameter. Within this set, we only have four confining boundary conditions—but infinite not confining boundary conditions. Our results are also valid when we include a Lorentz scalar potential in this equation. No other Lorentz potential can be added. We also show that the four confining boundary conditions for the Majorana particle are precisely the four boundary conditions that mathematically can arise from the general linear boundary condition used in the MIT bag model. Certainly, the four boundary conditions for the Majorana particle are also subject to the Majorana condition.     

Remarks on boundary conditions for scalar scattering

The question is discussed whether potential scattering problems can be treated as boundary value problems associated with differential equations, as is sometimes suggested in the literature. We show that, except in some very special cases, this is not possible. The values of the wave function and its normal derivative on the boundary of a finite-range potential cannot be prescribed arbitrarily but are implicit in the integral equation of potential scattering. We derive two coupled singular integral equations for the boundary values for the case when the scattering potential is homogeneous.     

Boundary Effects in the One-Dimensional Coulomb Gas

We use the functional integral technique of Edwards and Lenard to solve the statistical mechanics of a one-dimensional Coulomb gas with boundary interactions leading to surface charging. The theory examined is a one-dimensional model for a soap film. Finite-size effects and the phenomenon of charge regulation are studied. We also discuss the disjoining pressure for such a film. Even in the absence of boundary potentials we find that the presence of a surface affects the physics in finite systems. In general we find that in the presence of a boundary potential the long-distance disjoining pressure is positive, but may become negative at closer interplane separations. This is in accordance with the attractive forces seen at close separations in colloidal and soap film experiments and with three dimensional calculations beyond mean field. Finally, our exact results are compared with the predictions of the corresponding Poisson–Boltzmann theory which is often used in the context of colloidal and thin liquid film systems.     

The Poisson-Helmholtz-Boltzmann model

We present a mean-field model of a one-component electrolyte solution where the mobile ions interact not only via Coulomb interactions but also through a repulsive non-electrostatic Yukawa potential. Our choice of the Yukawa potential represents a simple model for solvent-mediated interactions between ions. We employ a local formulation of the mean-field free energy through the use of two auxiliary potentials, an electrostatic and a non-electrostatic potential. Functional minimization of the mean-field free energy leads to two coupled local differential equations, the Poisson-Boltzmann equation and the Helmholtz-Boltzmann equation. Their boundary conditions account for the sources of both the electrostatic and non-electrostatic interactions on the surface of all macroions that reside in the solution. We analyze a specific example, two like-charged planar surfaces with their mobile counterions forming the electrolyte solution. For this system we calculate the pressure between the two surfaces, and we analyze its dependence on the strength of the Yukawa potential and on the non-electrostatic interactions of the mobile ions with the planar macroion surfaces. In addition, we demonstrate that our mean-field model is consistent with the contact theorem, and we outline its generalization to arbitrary interaction potentials through the use of a Laplace transformation.     

Confined Coulomb Systems with Adsorbing Boundaries: The Two-Dimensional Two-Component Plasma

Using a solvable model, the two-dimensional two-component plasma, we study a Coulomb gas confined in a disk and in an annulus with boundaries that can adsorb some of the negative particles of the system. We obtain explicit analytic expressions for the grand potential, the pressure and the density profiles of the system. By studying the behavior of the disjoining pressure we find that without the adsorbing boundaries the system is naturally unstable, while with attractive boundaries the system is stable because of a positive contribution from the surface tension to the disjoining pressure. The results for the density profiles show the formation of a positive layer near the boundary that screens the adsorbed negative particles, a typical behavior in charged systems. We also compute the adsorbed charge on the boundary and show that it satisfies a certain number of relations, in particular an electro-neutrality sum rule.     

Calculation of eta-meson-nucleus quasibound states with optical potentials of the square-well and woods-saxon forms

The results obtained by calculating bound states of eta mesons and nuclei by using a squarewell optical potential are compared with their counterparts based on the use of an optical potential in the Woods-Saxon form. For any reasonable choice of range for a potential that has a sharp boundary, the results for the case of a diffuse boundary demonstrate the need for a greater baryon charge in order that an eta meson form a bound state with nuclei. The dependence of the probability for the formation of etamesonic nuclei on the diffuseness parameter of the optical potential involving the Woods-Saxon radial dependence is revealed.     

New boundary conformal field theories indexed by the simply laced Lie algebras

We consider the field theory of N massless bosons which are free except for an interaction localized on the boundary of their (1+1)-dimensional world. The boundary action is the sum of two pieces: a periodic potential and a coupling to a uniform abelian gauge field. Such models arise in open-string theory and dissipative quantum mechanics, and possibly in edge state tunneling in the fractional quantized Hall effect. We explicitly show that conformal invariance is unbroken for certain special choices of the gauge field and the periodic potential. These special cases are naturally indexed by semi-simple, simply laced Lie algebras. For each such algebra, we have a discrete series of conformally invariant theories where the potential and gauge field are conveniently given in terms of the weight lattice of the algebra. We compute the exact boundary state for these theories, which explicitly shows the group structure. The partition function and correlation functions are easily computed using the boundary state result.     

Soliton and boundary condition induced fractional fermion number

We show that for a fermion in a bounded background potential in a finite box, eigenvalues of the total charge are independent of whether the potential is solitonic and depend only on the boundary condition: half-odd integral or integral for charge conjugation (C) invariant boundary conditions and an arbitrary fraction forC non-invariant boundary conditions. Fractional fermion numbers for infinite space Jackiw-Rebbi and Goldstone-Wilczek Hamiltonians are reproduced in finite space by using boundary conditions different from the periodic ones of Rajaraman and Bell.     

Wigner function study of a double quantum barrier resonant tunnelling diode

Resonant tunnelling structures are receiving attention as a testbed for theoretical approaches to quantum transport. We present a Wigner function study of a double quantum barrier resonant tunnelling device formed by layers of AlGaAs in GaAs. Our study deals with the influence of the boundary conditions on the initial distribution as well as on the time-evolution of the system. We use a Gaussian wave packet to study the numerical effects of the boundaries. We attempt to solve the system in both the time-evolution and steady-state cases, including self-consistency in the potential.     

Inverse Lax-Wendroff procedure for numerical boundary conditions of conservation laws

We develop a high order finite difference numerical boundary condition for solving hyperbolic conservation laws on a Cartesian mesh. The challenge results from the wide stencil of the interior high order scheme and the fact that the boundary intersects the grids in an arbitrary fashion. Our method is based on an inverse Lax-Wendroff procedure for the inflow boundary conditions. We repeatedly use the partial differential equation to write the normal derivatives to the inflow boundary in terms of the time derivatives and the tangential derivatives. With these normal derivatives, we can then impose accurate values of ghost points near the boundary by a Taylor expansion. At outflow boundaries, we use Lagrange extrapolation or least squares extrapolation if the solution is smooth, or a weighted essentially non-oscillatory (WENO) type extrapolation if a shock is close to the boundary. Extensive numerical examples are provided to illustrate that our method is high order accurate and has good performance when applied to one and two-dimensional scalar or system cases with the physical boundary not aligned with the grids and with various boundary conditions including the solid wall boundary condition. Additional numerical cost due to our boundary treatment is discussed in some of the examples.     

二维荷电粒子维格纳晶格:边界效应

采用一种非线性的优化方法,研究了处于硬壁限制势下二维带电多粒子系统的基态,分析不同形状边界对系统基态构型的影响.由于圆形边界对称性高,基态结构和抛物限制势下情况相似.在正方形边界下,当系统粒子数N<66时,荷电粒子形成方形晶格;当N≥66时,由于边界影响被削弱,内层粒子形成六角维格纳晶格.进一步分析了椭圆和矩形边界对维格纳晶格的影响.     

One-point functions in perturbed boundary conformal field theories

We consider the one-point functions of bulk and boundary fields in the scaling Lee–Yang model for various combinations of bulk and boundary perturbations. The one-point functions of the bulk fields are analysed using the truncated conformal space approach and the form-factor expansion. Good agreement is found between the results of the two methods, though we find that the expression for the general boundary state given by Ghoshal and Zamolodchikov has to be corrected slightly. For the boundary fields we use thermodynamic Bethe ansatz equations to find exact expressions for the strip and semi-infinite cylinder geometries. We also find a novel off-critical identity between the cylinder partition functions of models with differing boundary conditions, and use this to investigate the regions of boundary-induced instability exhibited by the model on a finite strip.     

On the phase structure of QCD in a finite volume

The chiral phase transition in QCD at finite chemical potential and temperature can be characterized for small chemical potential by its curvature and the transition temperature. The curvature is accessible to QCD lattice simulations, which are always performed at finite pion masses and in finite simulation volumes. We investigate the effect of a finite volume on the curvature of the chiral phase transition line. We use functional renormalization group methods with a two flavor quark-meson model to obtain the effective action in a finite volume, including both quark and meson fluctuation effects. Depending on the chosen boundary conditions and the pion mass, we find pronounced finite-volume effects. For periodic quark boundary conditions in spatial directions, we observe a decrease in the curvature in intermediate volume sizes, which we interpret in terms of finite-volume quark effects. Our results have implications for the phase structure of QCD in a finite volume, where the location of a possible critical endpoint might be shifted compared to the infinite-volume case.     

Numerical investigation of electrostatic interactions in nanoscale substances based on finite-size particle simulation

We use the optimized finite-size particle techniques derived from plasma simulations to investigate the electrostatic interactions in nanoscale substances. In conjunction with electron tunneling, the substance surface is modeled as a potential well that confines simulated electrons for reaching equilibrium in an electrostatic system governed by Poisson's equation. This scheme avoids the mathematical difficulty of handling sophisticated boundary conditions at the interface and easily treats complicated shapes. We demonstrate the performance of the proposed method by simulating millions of electrons propagating in isolated substances at nanoscale. Numerical results are consistent with theoretical predictions of electrostatic properties in equilibrium.     

Exact solution of a massless scalar field with a relevant boundary interaction

We solve exactly the “boundary sine-Gordon” system of a massless scalar field with a potential at a boundary. This model has appeared in several contexts, including tunneling between quantum-Hall edge states and in dissipative quantum mechanics. For β² < 8π, this system exhibits a boundary renormalization-group flow from Neumann to Dirichlet boundary conditions. By taking the massless limit of the sine-Gordon model with boundary potential, we find the exact S-matrix for particles scattering off the boundary. Using the thermodynamic Bethe ansatz, we calculate the boundary entropy along the entire flow. We show how these particles correspond to wave packets in the classical Klein-Gordon equation, thus giving a more precise explanation of scattering in a massless theory.     

Non-planar grain boundary structures in fcc metals and their role in nano-scale deformation mechanisms

This work presents the results of a comparative molecular dynamics study showing that relaxed random grain boundary structures can be significantly non-planar at the nano-scale in fcc metals characterized by low stacking fault values. We studied the relaxed structures of random [1?1?0] tilt boundaries in a polycrystal using interatomic potentials describing Cu and Pd. Grain boundaries presenting non-planar features were observed predominantly for the Cu potential but not for the Pd potential, and we relate these differences to the stacking fault values. We also show that these non-planar structures can have a strong influence on dislocation emission from the grain boundaries as well as on grain boundary strain accommodation processes, such as grain boundary sliding. We studied the loading response in polycrystals of 40 nm grain size to a level of 9% strain and found that the non-planar grain boundaries favour dislocation emission as a deformation mechanism and hinder grain boundary sliding. This has strong implications for the mechanical behaviour of nano-crystalline materials, which is determined by the competition between dislocation activity and grain boundary accommodation of the strain. Thus, the two interatomic potentials for Cu and Pd considered in this work resulted in the same overall stress–strain curve, but significantly different fractions of the strain accommodated by the intergranular versus intragranular deformation mechanisms. Strain localization patterns are also influenced by the non-planarity of the grain boundary structures.     

Goos–Hänchen like shifts in graphene double barriers

We study the Goos–Hänchen like shifts for Dirac fermions in graphene scattered by double barrier structures. After obtaining the solution for the energy spectrum, we use the boundary conditions to explicitly determine the Goos–Hänchen like shifts and the associated transmission probability. We analyze these two quantities at resonances by studying their main characteristics as a function of the energy and electrostatic potential parameters. To check the validity of our computations we recover previous results obtained for a single barrier under appropriate limits.     

A new boundary condition for simulations of systems with charge-charge interactions

We introduce a new boundary condition for simulation of charged systems which is a generalization of periodic boundary conditions and reduces the long-range correlations inherent in periodic boundary conditions. An effective pair potential is calculated for the new condition.