The Kernel Polynomial Method for non-orthogonal electronic structure calculations

The Kernel Polynomial Method (KPM) has been successfully applied to tight-binding electronic structure calculations as an O(N) method. Here we extend this method to nonorthogonal basis sets with a sparse overlap matrix S and a sparse Hamiltonian H. Since the KPM method utilizes matrix vector multiplications it is necessary to apply S{sup -1} H onto a vector. The multiplication of S{sup -1} is performed using a preconditioned conjugate gradient method and does not involve the explicit inversion of S. Hence the method scales the same way as the original KPM method, i.e. O(N), although there is an overhead due to the additional conjugate gradient part. We show an application of this method to defects in a titanate/platinum interface and to a large scale electronic structure calculation of amorphous diamond

The hydration state of HO−^-(aq)

The HO$^-$(aq) ion participates in myriad aqueous phase chemical processes of biological and chemical interest. A molecularly valid description of its hydration state, currently poorly understood, is a natural prerequisite to modeling chemical transformations involving HO$^-$(aq). Here it is shown that the statistical mechanical quasi-chemical theory of solutions predicts that $\mathrm{HO\cdot[H_2O]_3{}^-}$ is the dominant inner shell coordination structure for HO$^-$(aq) under standard conditions. Experimental observations and other theoretical calculations are adduced to support this conclusion. Hydration free energies of neutral combinations of simple cations with HO$^-$(aq) are evaluated and agree well with experimental values.Comment: 10 pages, 1 figur

The (im)materiality of literacy : the significance of subjectivity to new literacies research.

This article deconstructs the online and offline experience to show its complexities and idiosyncratic nature. It proposes a theoretical framework designed to conceptualise aspects of meaning-making across on- and offline contexts. In arguing for the ‘(im)materiality’ of literacy, it makes four propositions which highlight the complex and diverse relationships between the immaterial and material associated with meaning-making. Complementing existing sociocultural perspectives on literacy, the article draws attention to the significance of relationships between space, mediation, materiality and embodiment to literacy practices. This in turn emphasises the importance of the subjective in understanding how different locations, experiences and so forth inflect literacy practice. The article concludes by drawing on the Deleuzian concept of the ‘baroque’ to suggest that this focus on articulations between the material and immaterial helps us to see literacy as multiply and flexibly situated

A stochastic model for heart rate fluctuations

Normal human heart rate shows complex fluctuations in time, which is natural, since heart rate is controlled by a large number of different feedback control loops. These unpredictable fluctuations have been shown to display fractal dynamics, long-term correlations, and 1/f noise. These characterizations are statistical and they have been widely studied and used, but much less is known about the detailed time evolution (dynamics) of the heart rate control mechanism. Here we show that a simple one-dimensional Langevin-type stochastic difference equation can accurately model the heart rate fluctuations in a time scale from minutes to hours. The model consists of a deterministic nonlinear part and a stochastic part typical to Gaussian noise, and both parts can be directly determined from the measured heart rate data. Studies of 27 healthy subjects reveal that in most cases the deterministic part has a form typically seen in bistable systems: there are two stable fixed points and one unstable one.Comment: 8 pages in PDF, Revtex style. Added more dat

C-axis lattice dynamics in Bi-based cuprate superconductors

We present results of a systematic study of the c axis lattice dynamics in single layer Bi2Sr2CuO6 (Bi2201), bilayer Bi2Sr2CaCu2O8 (Bi2212) and trilayer Bi2Sr2Ca2Cu3O10 (Bi2223) cuprate superconductors. Our study is based on both experimental data obtained by spectral ellipsometry on single crystals and theoretical calculations. The calculations are carried out within the framework of a classical shell model, which includes long-range Coulomb interactions and short-range interactions of the Buckingham form in a system of polarizable ions. Using the same set of the shell model parameters for Bi2201, Bi2212 and Bi2223, we calculate the frequencies of the Brillouin-zone center phonon modes of A2u symmetry and suggest the phonon mode eigenvector patterns. We achieve good agreement between the calculated A2u eigenfrequencies and the experimental values of the c axis TO phonon frequencies which allows us to make a reliable phonon mode assignment for all three Bi-based cuprate superconductors. We also present the results of our shell model calculations for the Gamma-point A1g symmetry modes in Bi2201, Bi2212 and Bi2223 and suggest an assignment that is based on the published experimental Raman spectra. The superconductivity-induced phonon anomalies recently observed in the c axis infrared and resonant Raman scattering spectra in trilayer Bi2223 are consistently explained with the suggested assignment.Comment: 29 pages, 13 figure

Block bond-order potential as a convergent moments-based method

The theory of a novel bond-order potential, which is based on the block Lanczos algorithm, is presented within an orthogonal tight-binding representation. The block scheme handles automatically the very different character of sigma and pi bonds by introducing block elements, which produces rapid convergence of the energies and forces within insulators, semiconductors, metals, and molecules. The method gives the first convergent results for vacancies in semiconductors using a moments-based method with a low number of moments. Our use of the Lanczos basis simplifies the calculations of the band energy and forces, which allows the application of the method to the molecular dynamics simulations of large systems. As an illustration of this convergent O(N) method we apply the block bond-order potential to the large scale simulation of the deformation of a carbon nanotube.Comment: revtex, 43 pages, 11 figures, submitted to Phys. Rev.

Anisotropic optical response of the diamond (111)-2x1 surface

The optical properties of the 2$\times$1 reconstruction of the diamond (111) surface are investigated. The electronic structure and optical properties of the surface are studied using a microscopic tight-binding approach. We calculate the dielectric response describing the surface region and investigate the origin of the electronic transitions involving surface and bulk states. A large anisotropy in the surface dielectric response appears as a consequence of the asymmetric reconstruction on the surface plane, which gives rise to the zigzag Pandey chains. The results are presented in terms of the reflectance anisotropy and electron energy loss spectra. While our results are in good agreement with available experimental data, additional experiments are proposed in order to unambiguously determine the surface electronic structure of this interesting surface.Comment: REVTEX manuscript with 6 postscript figures, all included in uu file. Also available at http://www.phy.ohiou.edu/~ulloa/ulloa.html Submitted to Phys. Rev.

Special Libraries, April 1933

Volume 24, Issue 3https://scholarworks.sjsu.edu/sla_sl_1933/1002/thumbnail.jp