Interactive quantum chemistry: a divide-and-conquer ASED-MO method

We present interactive quantum chemistry simulation at the atom superposition and electron delocalization molecular orbital (ASED-MO) level of theory. Our method is based on the divide-and-conquer (D&C) approach, which we show is accurate and efficient for this non-self-consistent semiempirical theory. The method has a linear complexity in the number of atoms, scales well with the number of cores, and has a small prefactor. The time cost is completely controllable, as all steps are performed with direct algorithms, i.e., no iterative schemes are used. We discuss the errors induced by the D&C approach, first empirically on a few examples, and then via a theoretical study of two toy models that can be analytically solved for any number of atoms. Thanks to the precision and speed of the D&C approach, we are able to demonstrate interactive quantum chemistry simulations for systems up to a few hundred atoms on a current multicore desktop computer. When drawing and editing molecular systems, interactive simulations provide immediate, intuitive feedback on chemical structures. As the number of cores on personal computers increases, and larger and larger systems can be dealt with, we believe such interactive simulations-even at lower levels of theory-should thus prove most useful to effectively understand, design and prototype molecules, devices and materials.     

Dynamics of locally rotationally symmetric Bianchi type VIII cosmologies with anisotropic matter

This paper is a study of the effects of anisotropic matter sources on the qualitative evolution of spatially homogenous cosmologies of Bianchi type VIII. The analysis is based on a dynamical system approach and makes use of an anisotropic matter family developed by Calogero and Heinzle which generalises perfect fluids and provides a measure of deviation from isotropy. Thereby the role of perfect fluid solutions is put into a broader context. The results of this paper concern the past and future asymptotic dynamics of locally rotationally symmetric solutions of type VIII with anisotropic matter. It is shown that solutions whose matter source is sufficiently close to being isotropic exhibit the same qualitative dynamics as perfect fluid solutions. However a high degree of anisotropy of the matter model can cause dynamics to differ significantly from the vacuum and perfect fluid case.     

Characterization of quenched-in vacancies in Fe–Al alloys

Physical and mechanical properties of Fe–Al alloys are strongly influenced by atomic ordering and point defects. In the present work positron lifetime (LT) measurements combined with slow positron implantation spectroscopy (SPIS) were employed for an investigation of quenched-in vacancies in Fe–Al alloys with the Al content ranging from 18 to 49 at.%. The interpretation of positron annihilation data was performed using ab-initio   theoretical calculations of positron parameters. Quenched-in defects were identified as Fe-vacancies. It was found that the lifetime of positrons trapped at quenched-in defects increases with increasing Al content due to an increasing number of Al atoms surrounding the Fe vacancies. The concentration of quenched-in vacancies strongly increases with increasing Al content from ≈10⁻⁵$\approx {10}^{-5}$ in Fe₈₂Al₁₈${\mathrm{Fe}}_{82}{\mathrm{Al}}_{18}$ (i.e. the alloy with the lowest Al content studied) up to ≈10⁻¹$\approx {10}^{-1}$ in Fe₅₁Al₄₉${\mathrm{Fe}}_{51}{\mathrm{Al}}_{49}$ (i.e. the alloy with the highest Al content studied in this work).     

Self-Concordant Barriers for Convex Approximations of Structured Convex Sets

We show how to approximate the feasible region of structured convex optimization problems by a family of convex sets with explicitly given and efficient (if the accuracy of the approximation is moderate) self-concordant barriers. This approach extends the reach of the modern theory of interior-point methods, and lays the foundation for new ways to treat structured convex optimization problems with a very large number of constraints. Moreover, our approach provides a strong connection from the theory of self-concordant barriers to the combinatorial optimization literature on solving packing and covering problems.     

Characterization and Oxidation of Magnetron Sputtered Fe-Al Intermetallic Alloys

Fe-Al intermetallic alloys have been considered as protective materials against corrosion. We have studied the properties of such intermetallic coatings Fe _x Al_1?x (x ≤ 0.5) on the aluminum-rich side and their oxidation behaviour. The samples were prepared using rf-magnetron sputtering. The composition and layer thickness were determined by Rutherford Backscattering Spectrometry (RBS) and high-resolution scanning electron microscopy (HRSEM). Conversion Electron Mössbauer Spectroscopy (CEMS) and X-Ray Diffraction (XRD) were applied for phase analysis. We report here on the oxidation of such coatings.     

Characterization of the barrier parameter of homogeneous convex cones

We characterize the smallest (best) barrier parameter of self-concordant barriers for homogeneous convex cones. In particular, we prove that this parameter is the same as the rank of the cone which is the number of steps in a recursive construction of the cone (Siegel domain construction). We also provide lower bounds on the barrier parameter in terms of the Carathéodory number of the cone. The bounds are tight for homogeneous self-dual cones. © 1998 The Mathematical Programming Society, Inc. Published by Elsevier Science B.V.Research supported in part by an operating grant from NSERC of Canada.Research supported in part by the National Science Foundation under grant DMS-9306318.     

Evaluation of infection imaging potential of <Superscript>131</Superscript>I-labeled imidazolium salt

Effective antimicrobial compounds are necessary due to increased resistance of antibiotics against microorganisms causing infectious diseases. In this study, imidazolium-TFSI salt [ITFSI: octyl-bis(3-methylimidazolium)-di(bis(trifluoromethane)sulfonimide)] was labeled with ¹³¹I with high efficiency. In vitro uptake experiments of ¹³¹I-ITFSI showed high uptake in gram-positive Staphylococcus aureus bacteria. ¹³¹I-ITFSI was also evaluated for comparison between bacterial infection and sterile inflammation by in vivo studies. The biodistribution results revealed that ¹³¹I-ITFSI might be used as a nuclear imaging agent for detection of bacterial infection.