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

Smart FRP Composite Sandwich Bridge Decks in Cold Regions

INE/AUTC 12.0

An Equation-Free Approach for Second Order Multiscale Hyperbolic Problems in Non-Divergence Form

The present study concerns the numerical homogenization of second order hyperbolic equations in non-divergence form, where the model problem includes a rapidly oscillating coefficient function. These small scales influence the large scale behavior, hence their effects should be accurately modelled in a numerical simulation. A direct numerical simulation is prohibitively expensive since a minimum of two points per wavelength are needed to resolve the small scales. A multiscale method, under the equation free methodology, is proposed to approximate the coarse scale behaviour of the exact solution at a cost independent of the small scales in the problem. We prove convergence rates for the upscaled quantities in one as well as in multi-dimensional periodic settings. Moreover, numerical results in one and two dimensions are provided to support the theory

Wavelet-Based Linear-Response Time-Dependent Density-Functional Theory

Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BigDFT and results are compared against those obtained with the all-electron Gaussian-type orbital program deMon2k for the calculation of electronic absorption spectra of N2 using the TD local density approximation (LDA). The two programs give comparable excitation energies and absorption spectra once suitably extensive basis sets are used. Convergence of LDA density orbitals and orbital energies to the basis-set limit is significantly faster for BigDFT than for deMon2k. However the number of virtual orbitals used in TD-DFT calculations is a parameter in BigDFT, while all virtual orbitals are included in TD-DFT calculations in deMon2k. As a reality check, we report the x-ray crystal structure and the measured and calculated absorption spectrum (excitation energies and oscillator strengths) of the small organic molecule N-cyclohexyl-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-amine

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

Conformal Spinning Quantum Particles in Complex Minkowski Space as Constrained Nonlinear Sigma Models in U(2,2) and Born's Reciprocity

We revise the use of 8-dimensional conformal, complex (Cartan) domains as a base for the construction of conformally invariant quantum (field) theory, either as phase or configuration spaces. We follow a gauge-invariant Lagrangian approach (of nonlinear sigma-model type) and use a generalized Dirac method for the quantization of constrained systems, which resembles in some aspects the standard approach to quantizing coadjoint orbits of a group G. Physical wave functions, Haar measures, orthonormal basis and reproducing (Bergman) kernels are explicitly calculated in and holomorphic picture in these Cartan domains for both scalar and spinning quantum particles. Similarities and differences with other results in the literature are also discussed and an extension of Schwinger's Master Theorem is commented in connection with closure relations. An adaptation of the Born's Reciprocity Principle (BRP) to the conformal relativity, the replacement of space-time by the 8-dimensional conformal domain at short distances and the existence of a maximal acceleration are also put forward.Comment: 33 pages, no figures, LaTe

Human boday damage analysis by SPH method

In order to evaluate the biological properties of a human head response at impacts accidents, authors have been developing the SPH (Smooth Particle Hydrodynamics) particle model of the whole human head and analyzing dynamically in simulating high velocity impact accident. In this report, authors have shown how to make a particle model of a head from real CT scan images directly and how to render the model in computer graphics using GPU and the algorithm for elastic-plastic analysis of a head model. The results from the simulations could explain one of injury mechanisms of a human head in actual car accidents