Calculating electronic structure

9 Calculating Metrical Structure

Calculating Magnetic Permeability Response of a Conducting Square Ring Structure

In the present work, we investigate the tunability of the magnetic response of a new structure. A lattice of periodically arranged close-packed square conducting rings has been studied for this purpose. Here, instead of enhancing the magnetic activity via resonance, like in split-ring resonators, we concentrate on the analysis of the interactions between these rings. The core idea is to design ...

An Iridatropylium Cation: Investigation of Electronic Structure

A study of the [C6 H6 Ir(PH3 )3 ]+ iridatropylium cation structure based on frontier orbital analysis, thermodynamic analysis, and natural bond orbital (NBO) theory is the main aim of the present research. Also, HOMO, LUMO energies, hardness, electrophilicity and chemical potential were calculated. Structural analysis indicated the optimized geometry shows a good agreement with the experimental...

A numerical method for calculating the Green’s function arising from electronic structure theory

We developed a fast numerical method for complex symmetric shifted linear systems, which is motivated by the quantum-mechanical (electronicstructure) theory in nanoscale materials. The method is named shifted Conjugate Orthogonal Conjugate Gradient (shifted COCG) method. The formulation is given and several numerical aspects are discussed.

Calculating Webpage Importance with Site Structure Constraints

PageRank is one of the most popular link analysis algorithms that have shown their effectiveness in web search. However, PageRank only consider hyperlink information. In this paper, we propose several novel ranking algorithms, which make use of both hyperlink and site structure information to measure the importance of each web page. Specifically, two kinds of methodologies are adopted to refine...