Published online zzz PACS 71.15.Ap, 71.15.Dx A characteristic feature of the state-of-the-art of real-space methods in electronic structure calculations is the diversity of the techniques used in the discretization of the relevant partial differential equations. In this context, the main approaches include finite-difference methods, various types of finite-elements and wavelets. This paper reports on the results of several code development projects that approach problems related to the electronic structure using these three different discretization methods. We review the ideas behind these methods, give examples of their applications, and discuss their similarities and differences.
Summary.Here we analyse the boundary element Galerkin method for twodimensional nonlinear boundary value problems governed by the Laplacian in an interior (or exterior) domain and by highly nonlinear boundary conditions. The underlying boundary integral operator here can be decomposed into the sum of a monotoneous Hammerstein operator and a compact mapping. We show stability and convergence by using Leray-Schauder fixed-point arguments due to Petryshyn and Ne~as.Using properties of the linearised equations, we can also prove quasioptimal convergence of the spline Galerkin approximations.
We will study the spectral problem related to the Laplace operator in a singularly perturbed periodic waveguide. The waveguide is a quasi-cylinder with contains periodic arrangement of inclusions. On the boundary of the waveguide we consider both Neumann and Dirichlet conditions. We will prove that provided the diameter of the inclusion is small enough in the spectrum of Laplacian opens spectral gaps, i.e. frequencies that does not propagate through the waveguide. The existence of the band gaps will verified using the asymptotic analysis of elliptic operators.
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