Three real-space discretization techniques in electronic structure calculations

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.Comment: 39 pages, 10 figures, accepted to a special issue of "physica status solidi (b) - basic solid state physics" devoted to the CECAM workshop "State of the art developments and perspectives of real-space electronic structure techniques in condensed matter and molecular physics". v2: Minor stylistic and typographical changes, partly inspired by referee comment

Institute for Computational Mechanics in Propulsion (ICOMP)

The Institute for Computational Mechanics in Propulsion (ICOMP) is a combined activity of Case Western Reserve University, Ohio Aerospace Institute (OAI) and NASA Lewis. The purpose of ICOMP is to develop techniques to improve problem solving capabilities in all aspects of computational mechanics related to propulsion. The activities at ICOMP during 1991 are described

An open and parallel multiresolution framework using block-based adaptive grids

A numerical approach for solving evolutionary partial differential equations in two and three space dimensions on block-based adaptive grids is presented. The numerical discretization is based on high-order, central finite-differences and explicit time integration. Grid refinement and coarsening are triggered by multiresolution analysis, i.e. thresholding of wavelet coefficients, which allow controlling the precision of the adaptive approximation of the solution with respect to uniform grid computations. The implementation of the scheme is fully parallel using MPI with a hybrid data structure. Load balancing relies on space filling curves techniques. Validation tests for 2D advection equations allow to assess the precision and performance of the developed code. Computations of the compressible Navier-Stokes equations for a temporally developing 2D mixing layer illustrate the properties of the code for nonlinear multi-scale problems. The code is open source

An Iterative Shrinkage Approach to Total-Variation Image Restoration

The problem of restoration of digital images from their degraded measurements plays a central role in a multitude of practically important applications. A particularly challenging instance of this problem occurs in the case when the degradation phenomenon is modeled by an ill-conditioned operator. In such a case, the presence of noise makes it impossible to recover a valuable approximation of the image of interest without using some a priori information about its properties. Such a priori information is essential for image restoration, rendering it stable and robust to noise. Particularly, if the original image is known to be a piecewise smooth function, one of the standard priors used in this case is defined by the Rudin-Osher-Fatemi model, which results in total variation (TV) based image restoration. The current arsenal of algorithms for TV-based image restoration is vast. In the present paper, a different approach to the solution of the problem is proposed based on the method of iterative shrinkage (aka iterated thresholding). In the proposed method, the TV-based image restoration is performed through a recursive application of two simple procedures, viz. linear filtering and soft thresholding. Therefore, the method can be identified as belonging to the group of first-order algorithms which are efficient in dealing with images of relatively large sizes. Another valuable feature of the proposed method consists in its working directly with the TV functional, rather then with its smoothed versions. Moreover, the method provides a single solution for both isotropic and anisotropic definitions of the TV functional, thereby establishing a useful connection between the two formulae.Comment: The paper was submitted to the IEEE Transactions on Image Processing on October 22nd, 200