Yukawa potentials in systems with partial periodic boundary conditions. I. Ewald sums for quasi-two-dimensional systems

Yukawa potentials are often used as effective potentials for systems such as colloids, plasmas, etc. When the Debye screening length is large, the Yukawa potential tends to the non-screened Coulomb potential; in this small screening limit, or Coulomb limit, the potential is long-ranged. As is well known in computer simulation, a simple truncation of the long-ranged potential and the minimum image convention are insufficient to obtain accurate numerical data on systems. The Ewald method for bulk systems, i.e. with periodic boundary conditions in all three directions of space, has already been derived for the Yukawa potential [Molec. Phys. 88, 1357 (1996); J. Chem. Phys. 113, 10459 (2000)], but for systems with partial periodic boundary conditions, the Ewald sums have only recently been obtained [J. Chem. Phys. 126, 056101 (2007)]. In this paper, we provide a closed derivation of the Ewald sums for Yukawa potentials in systems with periodic boundary conditions in only two directions and for any value of the Debye length. Special attention is paid to the Coulomb limit and its relation to the electroneutrality of systems.     

Yukawa potentials in systems with partial periodic boundary conditions. II. Lekner sums for quasi-two-dimensional systems

Yukawa potentials may be long-ranged when the Debye screening length is large. In computer simulations, such long-ranged potentials have to be taken into account with convenient algorithms to avoid systematic bias in the sampling of the phase space. Recently, we provided Ewald sums for quasi-two-dimensional systems with Yukawa interaction potentials [J. Chem. Phys. 126, 056101 (2007); Molec. Phys. paper I of this series]. Sometimes, Lekner sums are used as an alternative to Ewald sums for Coulomb systems. In the present work, we derive the Lekner sums for quasi-two-dimensional systems with Yukawa interaction potentials and we give numerical tests for practical implementations. The main result of this paper is to emphasize that Lekner sums cannot be considered as an alternative to Ewald sums for Yukawa potentials. As a conclusion to this work: Lekner sums should not be used for quasi-two-dimensional systems with Yukawa interaction potentials.     

Selected Topics in Correlated Hyperspherical Harmonics

Correlated hyperspherical-harmonic basis functions are used to expand the three- and four-nucleon wave functions. Bound and scattering states are considered. Results for the binding energies of ³H, ³He, and ⁴He calculated using modern two- and three-nucleon forces are given and discussed. For scattering states, results for N-d differential cross section and vector analyzing powers are shown. The importance of the Coulomb and magnetic moment effects are discussed.     

Partial coherence in the core–halo picture of Bose–Einstein n-particle correlations

We study the influence of a possible coherent component in the boson source on the two-, three- and n-particle correlation functions in a generalized core–halo-type boson-emitting source. In particular, a simple formula is presented for the strength of the n-particle correlation functions for such systems. Graph rules are obtained to evaluate the correlation functions of arbitrarily high order. The importance of an experimental determination of the 4-th and 5-th order Bose–Einstein correlation function is emphasized. Received: 18 December 1998 / Published online: 20 May 1999     

One-dimensional models of thermal activation under shear stress

The analysis of thermal activation under shear stress in three- and even two-dimensional models presents unresolved problems. The analysis of one-dimensional models presented here may illuminate the study of more realistic models. For the model in which as many dislocations are poised for backward jumps as for forward jumps, the experimental activation volume V ^?e(σ_a) under applied stresses close to σ_a is different from the true activation volume V(σ) evaluated at σ = σ_a. The relations between the two are developed. A model is then discussed in which fewer dislocations are available for backward than for forward jumps. Finally, the appropriateness of the hyperbolic sine approximation for moderately low stresses is defined and shown to be very limited.     

Effective-field theory of spin glasses and the coherent-anomaly method. II. Double-Cluster approximation

An improved version of a cluster-effective-field theory for spin glasses, namely the double-cluster approximation, is formulated. The present version is based not on theself-consistency condition, but on thedouble-cluster-consistency condition. The advantages of the approximation combined with the coherentanomaly method are discussed. The critical data of the spin-glass susceptibility are estimated for the two-, three-, and four-dimensional ±J models.     

The transition from three-dimensional to two-dimensional foam structures

A two-dimensional foam consists of a monolayer of bubbles. It can be created by squeezing the more familiar three-dimensional foam between two parallel glass plates. We describe and explain the minimum plate separation H which must be reached to fully effect the transition from three- to two- dimensional foam. We find that H/V ^1/3 is close to one, where V is the average bubble volume, and increases slightly when the side-walls of the container are taken into account.     

Effect of electron correlation on the forced electric dipole transition probabilities in fn systems

A method for the investigation of the effects of electron correlation on the forced electric dipole transition probabilities between levels of the fⁿ configuration is presented. The approach is based on double perturbation theory and on the application of effective operators. Effective operators describing the correlation effects are generated for various classes of perturbing configurations in terms of generalized unit tensor operators. A classification scheme for the possible operators is presented. In general, one- and two- particle operators are obtained. The latter do not appear in the standard Judd-Ofelt theory. One-particle operators dependent on unit tensor operators of odd rank are also new. The other one-particle operators are of the form considered in the Judd-Ofelt theory. However, the present results indicate that the interpretation of the empirical parameters of this theory should be modified to take into account electron correlation effects.     

Integrability in the theory of Schrödinger operator and harmonic analysis

The algebraic integrability for the Schrödinger equation in ⁿ and the role of the quantum Calogero-Sutherland problem and root systems in this context are discussed. For the special values of the parameters in the potential the explicit formula for the eigenfunction of the corresponding Sutherland operator is found. As an application the explicit formula for the zonal spherical functions on the symmetric spacesSU _2n ^* /Sp_n (type A II in Cartan notations) is presented.     

Self-consistent approach to low-energy resonance. Resonances of πN system

A method is worked out for determining the position of low-energy P, D-resonances of an arbitrary two-particle system with a strong interaction on the assumption that the values of the partial-wave amplitude and its first derivative are known in one points _F =s ₀. This is made possible by the modification of Balázs' N/D method for two unknown parametersF _i ^l using the elastic approximation.Although the otherl-states of the system in the functionN _l ^I are generally contained in the three- or two-pole form mentioned, in spite of the asymptotic behaviour of the amplitudes they cannot be consistent with the approximation used.The explicit solution with a generally given subtraction points ₀ is carried out for the pionnucleon system.     

Three-body interaction-induced light scattering in krypton gas: a computer simulation of the spectral line shapes

The two-, three- and four-body effective collision induced scattering spectral line shapes are calculated for dense gaseous krypton using the pairwise additivity (PA) approximation and different polarizability models. These spectra and several interaction induced spectra calculated at various densities are compared with the experimental measurements of Barocchi et al. [1988, Europhys. Lett., 5, 607]. The potential effect on the spectrum is found to be weak. The results obtained with the Meinander et al. [1986, J. chem. Phys., 84, 3005] empirical polarizability model and molecular dynamics fit well the experimental two- and three-body spectral shapes. The irreducible contribution to the spectral shape is evaluated using the dipole induced dipole irreducible polarizability [buckingham, A. D., and Hands, I. D., 1991, Chem. Phys. Lett., 185, 544]. This contribution is found to be relatively weak for the anisotropic spectra in the frequency and density range studied, explaining the good agreement between the pairwise approximation calculations and the experimental data. The spectra radiated by the quasi-molecules Kr₂, Kr₃, and Kr₄ (the total spectrum within the PA approximation) are also simulated.     

Electron Spectrum Topology and Giant Singularities of the Electron Density of States in Cubic Lattices

The topology of energy surfaces in reciprocal space is studied in detail for simple cubic (sc), body-centered cubic (bcc), and face-centered cubic (fcc) lattices in the tight-binding approximation, taking into account hopping integrals t and t′ between the nearest and next-nearest neighbor sites, respectively. It is shown that lines and surfaces formed by van Hove k points can arise at values τ = t′/t = τ* corresponding to a change in the surface topology. At a small deviation of τ from these special values, the spectrum near the van Hove line (surface) only slightly depends on k. This corresponds to a giant effective mass proportional to |τ - τ*|⁻¹ near several van Hove points. Singular contributions to the density of states near these special t values are analyzed and explicit expressions are obtained for the density of states in terms of elliptic integrals. It is shown that, in some cases, the maximum density of states is achieved at energies corresponding to k points in high-symmetry directions inside the Brillouin zone rather than at its edges. The corresponding contributions to electronic and magnetic characteristics are discussed, in particular, in application to itinerant weak magnets.

     

Generalized multiple-prism dispersion theory for laser pulse compression: higher order phase derivatives

An exact, and explicit, expression for the second derivative of the generalized multiple-prism angular dispersion is provided. This corresponds to the third derivative of the generalized exit angle with respect to the refractive index (∇ _n ³ φ _2,m ). Higher derivatives, in abstract notation, are also given. The generalized equations are presented in a format applicable to practical prismatic configurations utilized in laser pulse compression schemes in the femtosecond domain. Exact values, as a function of the refractive index, are given for the first, second, and third angular derivatives for compensating double-prism and four-prism configurations of practical interest.     

Excited Two-Mode Generalized Squeezed Vacuum State as a Squeezed Two-Variable Hermite Polynomial Excitation State

A new class of excited two-mode generalized squeezed vacuum states denoted by |r,s,m,n〉 are presented, which are obtained by repeatedly applying creation operators a ^† and b ^† on the two-mode generalized squeezed vacuum state. We find that it is just regarded as a generalized squeezed two-variable Hermite polynomial excitation on the vacuum state and its normalization constant is just a Jacobi polynomial. Their statistical properties are investigated such as squeezing properties, photon number distribution and the violations of Cauchy-Schwartz inequality. Especially, the Wigner function for |r,s,m,n〉 depending on the excitation photon numbers is discussed graphically.     

On CP 1 and CP 2 Maps and Weierstrass Representations for Surfaces Immersed into Multi-Dimensional Euclidean Spaces

Abstract

An extension of the classic Enneper–Weierstrass representation for conformally parametrised surfaces in multi-dimensional spaces is presented. This is based on low dimensional CP ¹ and CP ² sigma models which allow the study of the constant mean curvature (CMC) surfaces immersed into Euclidean 3- and 8-dimensional spaces, respectively. Relations of Weierstrass type systems to the equations of these sigma models are established. In particular, it is demonstrated that the generalised Weierstrass representation can admit different CMC-surfaces in ?³ which have globally the same Gauss map. A new procedure for constructing CMC-surfaces in ?ⁿ is presented and illustrated in some explicit examples.     

Nonlinear frequency conversion in 2D χ (2) photonic crystals and novel nonlinear double-circle construction

The analytic solution to the wave equation for small-signal sum-frequency process is derived in 2D χ ⁽²⁾ photonic crystals with use of the Green function method. It is predicted that the sum-frequency electrical field at quasi-phase matching (QPM) resonance is proportional to the angle-dependent effective crystal length. This implies that multiple wavelength QPM frequency conversion with controllable intensity output can be realized in a single 2D χ ⁽²⁾ photonic crystal. It is revealed that efficient frequency conversion requires both the QPM and the proper structure matching. A novel double-circle construction, different from the conventional Ewald construction, is presented to reflect important QPM processes. It is also shown that the QPM resonance tuning of second-harmonic generation can operate over the whole transparent wavelength range of crystals. Received 19 April 2001     

Charged cores in ionized He clusters

Experimental and theoretical studies in large ionic helium clusters have suggested the presence of a diatomic (and occasionally triatomic) charged molecular core surrounded by the other atoms which are bound to it by weaker interactions [1-3]. The understanding of the interactions between the system He ₂ ⁺ and an additional He atom of the cluster is therefore important in order to start modelling the full cluster interaction potential. In the present work we carry out a new set of calculations on the full potential and on the bound states supported by the He ₂ ⁺ isolated ion and further extend them to generate a Rigid Rotor (RR) potential energy surface (PES) for the triatomic system with He ₂ ⁺ kept at its equilibrium geometry (2.0 a.u.). The 13 bound states which were found and the overall angular anisotropy that exists for this Potential Energy Surface (PES) are discussed in detail. We additionally show results of calculations on the surface vibrational extension to nine different values of the He ₂ ⁺ interatomic distance, thereby generating a fuller, three-dimensional interaction potential. A simpler modelling of the latter via “Pseudo Rigid Rotor” calculations for the bound states with a vibrationally excited core is also presented and discussed.     

Some monodromy representations of generalized braid groups

A flat connection on the trivial bundle over the complement inC ⁿ of the complexification of the system of the reflecting hyperplanes of theB _n,D _n Coxeter groups is built from a simple Lie algebra and its representation. The corresponding monodromy representations of the generalized braid groupsXB _n,XD _n are computed in the simplest case.