Accurate ab initio potential energy surfaces for the (3)A '' and (3)A ' electronic states of the O(P-3) plus HBr system

In this work, we report the construction of potential energy surfaces for the (3)A '' and (3)A' states of the system O(P-3) + HBr. These surfaces are based on extensive ab initio calculations employing the MRCI+Q/CBS+SO level of theory. The complete basis set energies were estimated from extrapolation of MRCI+Q/aug-cc-VnZ(-PP) (n = Q, 5) results and corrections due to spin-orbit effects obtained at the CASSCF/aug-cc-pVTZ(-PP) level of theory. These energies, calculated over a region of the configuration space relevant to the study of the reaction O(P-3) + HBr -> OH + Br, were used to generate functions based on the many-body expansion. The three-body potentials were interpolated using the reproducing kernel Hilbert space method. The resulting surface for the (3)A '' electronic state contains van der Waals minima on the entrance and exit channels and a transition state 6.55 kcal/mol higher than the reactants. This barrier height was then scaled to reproduce the value of 5.01 kcal/mol, which was estimated from coupled cluster benchmark calculations performed to include high-order and core-valence correlation, as well as scalar relativistic effects. The (3)A' surface was also scaled, based on the fact that in the collinear saddle point geometry these two electronic states are degenerate. The vibrationally adiabatic barrier heights are 3.44 kcal/mol for the (3)A '' and 4.16 kcal/mol for the (3)A' state. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4705428]

Novel algorithms for electronic structure based molecular dynamics with linear system-size scaling

Die vorliegende Arbeit behandelt die Entwicklung und Verbesserung von linear skalierenden Algorithmen für Elektronenstruktur basierte Molekulardynamik. Molekulardynamik ist eine Methode zur Computersimulation des komplexen Zusammenspiels zwischen Atomen und Molekülen bei endlicher Temperatur. Ein entscheidender Vorteil dieser Methode ist ihre hohe Genauigkeit und Vorhersagekraft. Allerdings verhindert der Rechenaufwand, welcher grundsätzlich kubisch mit der Anzahl der Atome skaliert, die Anwendung auf große Systeme und lange Zeitskalen. Ausgehend von einem neuen Formalismus, basierend auf dem großkanonischen Potential und einer Faktorisierung der Dichtematrix, wird die Diagonalisierung der entsprechenden Hamiltonmatrix vermieden. Dieser nutzt aus, dass die Hamilton- und die Dichtematrix aufgrund von Lokalisierung dünn besetzt sind. Das reduziert den Rechenaufwand so, dass er linear mit der Systemgröße skaliert. Um seine Effizienz zu demonstrieren, wird der daraus entstehende Algorithmus auf ein System mit flüssigem Methan angewandt, das extremem Druck (etwa 100 GPa) und extremer Temperatur (2000 - 8000 K) ausgesetzt ist. In der Simulation dissoziiert Methan bei Temperaturen oberhalb von 4000 K. Die Bildung von sp²-gebundenem polymerischen Kohlenstoff wird beobachtet. Die Simulationen liefern keinen Hinweis auf die Entstehung von Diamant und wirken sich daher auf die bisherigen Planetenmodelle von Neptun und Uranus aus. Da das Umgehen der Diagonalisierung der Hamiltonmatrix die Inversion von Matrizen mit sich bringt, wird zusätzlich das Problem behandelt, eine (inverse) p-te Wurzel einer gegebenen Matrix zu berechnen. Dies resultiert in einer neuen Formel für symmetrisch positiv definite Matrizen. Sie verallgemeinert die Newton-Schulz Iteration, Altmans Formel für beschränkte und nicht singuläre Operatoren und Newtons Methode zur Berechnung von Nullstellen von Funktionen. Der Nachweis wird erbracht, dass die Konvergenzordnung immer mindestens quadratisch ist und adaptives Anpassen eines Parameters q in allen Fällen zu besseren Ergebnissen führt.

Intraoperative localization of tantalum markers for proton beam radiation of choroidal melanoma by an opto-electronic navigation system: a novel technique

External beam proton radiation therapy has been used since 1975 to treat choroidal melanoma. For tumor location determination during proton radiation treatment, surgical tantalum clips are registered with image data. This report introduces the intraoperative application of an opto-electronic navigation system to determine with high precision the position of the tantalum markers and their spatial relationship to the tumor and anatomical landmarks. The application of the technique in the first 4 patients is described.

Experience with an Electronic Identification System for Cattle

An electronic identification system involving placement of transponders in rumen boluses was evaluated in thirty feedlot steers. All the devices were retained and remained functional in the steers. Twenty-eight of the devices were recovered at the packing plant. Two of them were lost because of an incomplete understanding that attempts were being made to recover the boluses from rumen contents. Use of rumen boluses is a practical alternative for electronic identification of cattle that is permanent and nearly tamper proof.

Digital multitext editions from scratch to electronic performance. Transcription and collation routines transformed in a flexible database system

The poster demonstrates the preparatory steps of a digital multi-text edition that are abstracted from the experiences made in the Parzival Project, based at the University of Bern, the Berlin-Brandenburg Academy of Sciences and the University of Erlangen. This edition of Wolfram von Eschenbach’s German Grail novel, written shortly after 1200 and transmitted during several centuries in ca. hundred witnesses, has now been completed by more than a half of the textual corpus. As the text is transmitted in medieval manuscripts the witnesses have to be transcribed according to specific encoding rules. The transcriptions then are collated following certain ideas and concepts of how the transmission process could have developed. The transcriptions and collations finally have to be transferred to a digital edition that allows the users to explore the characteristics of single witnesses as well as the history of a text, which is delivered in variants and in different versions. A dynamically organized database offering various components and adapted to the needs of diverse user-profiles is nowadays the right tool for this purpose.

Digital multi-text editions from scratch to electronic performance. Transcription and collation routines transformed in a flexible database system

The poster demonstrates the preparatory steps of a digital multi-text edition that are abstracted from the experiences made in the Parzival Project, based at the University of Bern, the Berlin-Brandenburg Academy of Sciences and the University of Erlangen. This edition of Wolfram von Eschenbach’s German Grail novel, written shortly after 1200 and transmitted during several centuries in ca. hundred witnesses, has now been completed by more than a half of the textual corpus.

Automated soldier medical readiness: Prevalence of " medically not ready" using data from the electronic soldier readiness processing system (ESRP)

Identifying accurate numbers of soldiers determined to be medically not ready after completing soldier readiness processing may help inform Army leadership about ongoing pressures on the military involved in long conflict with regular deployment. In Army soldiers screened using the SRP checklist for deployment, what is the prevalence of soldiers determined to be medically not ready? Study group. 15,289 soldiers screened at all 25 Army deployment platform sites with the eSRP checklist over a 4-month period (June 20, 2009 to October 20, 2009). The data included for analysis included age, rank, component, gender and final deployment medical readiness status from MEDPROS database. Methods.^ This information was compiled and univariate analysis using chi-square was conducted for each of the key variables by medical readiness status. Results. Descriptive epidemiology Of the total sample 1548 (9.7%) were female and 14319 (90.2%) were male. Enlisted soldiers made up 13,543 (88.6%) of the sample and officers 1,746 (11.4%). In the sample, 1533 (10.0%) were soldiers over the age of 40 and 13756 (90.0%) were age 18-40. Reserve, National Guard and Active Duty made up 1,931 (12.6%), 2,942 (19.2%) and 10,416 (68.1%) respectively. Univariate analysis. Overall 1226 (8.0%) of the soldiers screened were determined to be medically not ready for deployment. Biggest predictive factor was female gender OR (2.8; 2.57-3.28) p<0.001. Followed by enlisted rank OR (2.01; 1.60-2.53) p<0.001. Reserve component OR (1.33; 1.16-1.53) p<0.001 and Guard OR (0.37; 0.30-0.46) p<0.001. For age > 40 demonstrated OR (1.2; 1.09-1.50) p<0.003. Overall the results underscore there may be key demographic groups relating to medical readiness that can be targeted with programs and funding to improve overall military medical readiness.^

Integrated electronic system for ultrasonic structural health monitoring

A fully integrated on-board electronic system that can perform in-situ structural health monitoring (SHM) of aircraft?s structures using specifically designed equipment for SHM based on guided wave ultrasonic method or Lamb waves? method is introduced. This equipment is called Phased Array Monitoring for Enhanced Life Assessment (PAMELA III) and is an essential part of overall PAMELA SHM? system. PAMELA III can generate any kind of excitation signals, acquire the response signals that propagate throughout the structure being tested, and perform the signal processing for damage detection directly on the structure without need to send the huge amount of raw signals but only the final SHM maps. It monitors the structure by means of an array of integrated Phased Array (PhA) transducers preferably bonded onto the host structure. The PAMELA III hardware for SHM mapping has been designed, built and subjected to laboratory tests, using aluminum and CFRP structures. The 12 channel system has been designed to be low weight (265 grams only), to have a small form factor, to be directly mounted above the integrated PhA transducers without need for cables and to be EMI protected so that the equipment can be taken on board an aircraft to perform required SHM analyses by use of embedded SHM algorithms. Moreover, the autonomous, automatic and on real-time working procedure makes it suitable for the avionic field, sending the corresponding alerts, maps and reports to external equipment.

An electronic surveillance and control system for traffic management of the Borman expressway. Final report.

Indiana Department of Transportation, Indianapolis