Exciton Molecules in Quantum Wells: Influence of the Well Width Fluctuations

The influence of the well width fluctuations on the dependence of the binding energy of excitonic complexes in quantum wells is studied by using the path-integral Monte-Carlo technique. The results are compared with available experimental data and a good agreement is found.Postdoctoral researcher of FWO-Vlaanderen     

Influence of strain on the magneto-exciton in single and coupled InP/GaInP quantum disks

We investigated theoretically the influence of strain on the exciton in both single and three vertically coupled self-assembled quantum dot systems in the presence of a perpendicular magnetic field. For the single disk, we find that the heavy-hole exciton is the ground state, while for the system of three stacked disks, the light hole state was found to be lower in energy. Results for the diamagnetic shift were compared with experimental results.     

Finite element method in the solution of the Euler and Navier-Stokes equations for internal flow

Finite element solutions of the Euler and Navier-Stokes equations are presented, using a simple dissipation model. The discretization is based on the weak-Galerkin weighted residual method and equal interpolation functions for all the unknowns are permitted. The nonlinearity is iterated upon using a Newton method and at each iteration the linear algebraic system is solved by a direct solver with all unknowns fully coupled. Results are presented for two-dimensional transonic inviscid flows and two- and three-dimensional incompressible viscous flows. Convergence of the algorithm is shown to be quadratic, reaching machine accuracy in very few iterations. The inviscid results demonstrate the existence of nonunique numerical solutions to the steady Euler equations.     

An expansion in the exponent for compound binomial approximations

The purpose of this paper is two-fold. First, we introduce a new asymptotic expansion in the exponent for the compound binomial approximation of the generalized Poisson binomial distribution. The dependence of its accuracy on the symmetry and shifting of distributions is investigated. Second, for compound binomial and compound Poisson distributions, we present new smoothness estimates, some of which contain explicit constants. Finally, the ideas used in this paper enable us to prove new precise bounds in the compound Poisson approximation. Published in Lietuvos Matematikos Rinkinys, Vol. 46, No. 1, pp. 67–110, January–March, 2006.     

The excited states of pyrazine: A basis set study

Summary Multiconfigurational second order perturbation theory (CASSCF/CASPT2) has been used to investigate the dependence of computed valence excitation energies and transition moments on the basis sets. Pyrazine has been selected as the test molecule. Atomic normal orbital (ANO) type basis sets are used throughout. Contractions of the structure (4s3p1d/2s) are found to be an optimal compromise between the quality and the size of the calculations and are capable of yielding results virtually identical to more extended basis sets.     

Analysis of a finite-difference scheme for a singularly perturbed problem with two small parameters

We study a model linear convection-diffusion-reaction problem where both the diffusion term and the convection term are multiplied by small parameters ε_d and ε_c, respectively. Depending on the size of the parameters the solution of the problem may exhibit exponential layers at both end points of the domain. Sharp bounds for the derivatives of the solution are derived using a barrier-function technique. These bounds are applied in the analysis of a simple upwind-difference scheme on Shishkin meshes. This method is established to be almost first-order convergent, independently of the parameters ε_d and ε_c.     

Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers

New basis sets of the atomic natural orbital (ANO) type have been developed for the atoms Li–Fr and Be–Ra. The ANOs have been obtained from the average density matrix of the ground states and the lowest excited states of the atom, the positive ion, and the dimer at its equilibirium geometry. Scalar realtivisitc effects are included through the use of a Douglas–Kroll Hamiltonian. Multiconfigurational wave functions have been used with dynamic correlation included using second-order perturbation theory (CASSCF/CASPT2). The basis sets are applied in calculations of the ground-state potentials for the dimers. Computed bond energies are accurate to within 0.05 eV for the alkaline dimers and 0.02 eV for the alkaline-earth dimers (except for Be₂).Acknowledgments.ensp;B.O.R. would like to express his gratitude to Prof. Jacopo Tomasi for all the inspiration that his scientific work has given him through the years and continues to do in particular through the work on solvent effects on molecular properties. This work has been supported by a grant from the Swedish Science Research Council, VR.Contribution to the Jacopo Tomasi Honorary Issue