Intermolecular forces and fixed-node diffusion Monte Carlo: A brute force test of accuracies for He-2 and He-LiH

The accuracy of the fixed-node approximation and diffusion Monte Carlo method in computing the interaction energy of van der Waals systems was investigated. Tests were carried out by simulating the electronic structures of He-2 and He-LiH. These two systems were chosen as representative of two fundamentally different interactions, namely the weak dispersion forces in He-2 and the dipole/induced-dipole interaction in He-LiH. The results for both systems are in excellent agreement with "state of the art" calculations, thereby indicating a high accuracy for the fixed-node approximation. Also, our interaction energies for He-LiH indicate that the coupled cluster single double triple method [Taylor and Hinde, J. Chem. Phys. 111, 973 (1999)] gives an accurate prediction of the interaction potential for that system. (C) 2003 American Institute of Physics

“I drive outside of peak time to avoid traffic jams—Public transport is not attractive here.” Challenging discourses on travel to the University campus in Manila

One of the major narratives in transport policy internationally concerns the promotion of private versus public modes. The Global North has many examples where public transport, walking and cycling networks are well developed, yet examples from the Global South are less evident. There is a historical failure of replicating policies and practices from the Global North, particularly in perpetuating the highway building model, often unsuitable to the cultural contexts in the Global South. This paper examines individual attitudes and discourses concerning travel to De La Salle University campus, in Metro Manila, the Philippines. 42 participants are surveyed using Q methodology. Four discourses are developed, reflecting attitudes to growing automobility in Manila, public transport service provision, the difficulties of travelling in the city and the aspiration for increased comfort whilst travelling. Manila provides an example of the complexities in moving towards greater sustainable travel in the southeast Asian context where levels of private car usage are already high. It is hoped that a greater awareness of the problems of the current travel experiences might lead to us to seek different narratives, where transport systems can be developed which better serve social equity and environmental goals

Синтез ультрадисперсного кристаллического карбида кремния в гиперскоростной струе углерод-кремниевой электроразрядной плазмы

Наночастицы карбида кремния (SiC) могут использоваться для армирования материалов, создания наноструктурированной керамики, микроэлектромеханических систем. В работе представлены результаты плазмодинамического синтеза ультрадисперсных порошков карбида кремния. Этот метод был реализован путем синтеза в электроразрядной плазменной струе, создаваемой сильноточным импульсным коаксиальным магнитоплазменным ускорителем. Синтезированные продукты были проанализированы несколькими современными методами. Согласно результатам анализа, все продукты в основном состоят из кубического карбида кремния (b-SiC) с небольшим количеством непрореагировавших прекурсоров. Сравнение результатов экспериментов позволило сделать выводы о путях контроля фазового состава и дисперсности продукта.Silicon carbide (SiC) nanoparticles can be used for ceramics reinforcement, creation of nanostructured ceramics, microelectromechanical systems. The work presents the results of plasmadynamic synthesis of silicon carbide ultradipersed powders. This method was realized by the synthesis in an electrodischarge plasma jet generated by a high-current pulsed coaxial magnetoplasma accelerator. The synthesized products were analysed by several modern techniques. According to analysis results all the products mainly composed of cubic silicon carbide (b-SiC) with a small amount of unreacted precursors. Comparison of the results of experiments made it possible to draw conclusions on ways to control product phase composition and dispersion

An Age-Associated Decline in Thymic Output Differs in Dog Breeds According to Their Longevity

The age associated decline in immune function is preceded in mammals by a reduction in thymic output. Furthermore, there is increasing evidence of a link between immune competence and lifespan. One approach to determining thymic output is to quantify signal joint T cell receptor excision circles (sj-TRECs), a method which has been developed and used in several mammalian species. Life expectancy and the rate of aging vary in dogs depending upon their breed. In this study, we quantified sj-TRECs in blood samples from dogs of selected breeds to determine whether there was a relationship between longevity and thymic output. In Labrador retrievers, a breed with a median expected lifespan of 11 years, there was an age-associated decline in sj-TREC values, with the greatest decline occurring before 5 years of age, but with sj-TREC still detectable in some geriatric animals, over 13 years of age. In large short-lived breeds (Burnese mountain dogs, Great Danes and Dogue de Bordeaux), the decline in sj-TREC values began earlier in life, compared with small long-lived breeds (Jack Russell terriers and Yorkshire terriers), and the presence of animals with undetectable sj-TRECs occurred at a younger age in the short-lived breeds. The study findings suggest that age-associated changes in canine sj-TRECs are related to breed differences in longevity, and this research highlights the use of dogs as a potential model of immunosenescence

Explicitly correlated trial wave functions in Quantum Monte Carlo calculations of excited states of Be and Be-

We present a new form of explicitly correlated wave function whose parameters are mainly linear, to circumvent the problem of the optimization of a large number of non-linear parameters usually encountered with basis sets of explicitly correlated wave functions. With this trial wave function we succeeded in minimizing the energy instead of the variance of the local energy, as is more common in quantum Monte Carlo methods. We applied this wave function to the calculation of the energies of Be 3P (1s22p2) and Be- 4So (1s22p3) by variational and diffusion Monte Carlo methods. The results compare favorably with those obtained by different types of explicitly correlated trial wave functions already described in the literature. The energies obtained are improved with respect to the best variational ones found in literature, and within one standard deviation from the estimated non-relativistic limitsComment: 19 pages, no figures, submitted to J. Phys.

Noncovalent Interactions by QMC: Speedup by One-Particle Basis-Set Size Reduction

While it is empirically accepted that the fixed-node diffusion Monte-Carlo (FN-DMC) depends only weakly on the size of the one-particle basis sets used to expand its guiding functions, limits of this observation are not settled yet. Our recent work indicates that under the FN error cancellation conditions, augmented triple zeta basis sets are sufficient to achieve a benchmark level of 0.1 kcal/mol in a number of small noncovalent complexes. Here we report on a possibility of truncation of the one-particle basis sets used in FN-DMC guiding functions that has no visible effect on the accuracy of the production FN-DMC energy differences. The proposed scheme leads to no significant increase in the local energy variance, indicating that the total CPU cost of large-scale benchmark noncovalent interaction energy FN-DMC calculations may be reduced.Comment: ACS book chapter, accepte

Four lectures on secant varieties

This paper is based on the first author's lectures at the 2012 University of Regina Workshop "Connections Between Algebra and Geometry". Its aim is to provide an introduction to the theory of higher secant varieties and their applications. Several references and solved exercises are also included.Comment: Lectures notes to appear in PROMS (Springer Proceedings in Mathematics & Statistics), Springer/Birkhause

The Initial Response to the Boston Marathon Bombing

We discuss the strengths of the medical response to the Boston Marathon bombings that led to the excellent outcomes. Potential shortcomings were recognized, and lessons learned will provide a foundation for further improvements applicable to all institutions

Scope for Credit Risk Diversification

This paper considers a simple model of credit risk and derives the limit distribution of losses under different assumptions regarding the structure of systematic risk and the nature of exposure or firm heterogeneity. We derive fat-tailed correlated loss distributions arising from Gaussian risk factors and explore the potential for risk diversification. Where possible the results are generalised to non-Gaussian distributions. The theoretical results indicate that if the firm parameters are heterogeneous but come from a common distribution, for sufficiently large portfolios there is no scope for further risk reduction through active portfolio management. However, if the firm parameters come from different distributions, then further risk reduction is possible by changing the portfolio weights. In either case, neglecting parameter heterogeneity can lead to underestimation of expected losses. But, once expected losses are controlled for, neglecting parameter heterogeneity can lead to overestimation of risk, whether measured by unexpected loss or value-at-risk

Peligros del volcán Yate, Región de Los Lagos

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