Symplectic integrators for index one constraints

We show that symplectic Runge-Kutta methods provide effective symplectic integrators for Hamiltonian systems with index one constraints. These include the Hamiltonian description of variational problems subject to position and velocity constraints nondegenerate in the velocities, such as those arising in sub-Riemannian geometry and control theory.Comment: 13 pages, accepted in SIAM J Sci Compu

Accurate molecular polarizabilities with coupled-cluster theory and machine learning

The molecular polarizability describes the tendency of a molecule to deform or polarize in response to an applied electric field. As such, this quantity governs key intra- and inter-molecular interactions such as induction and dispersion, plays a key role in determining the spectroscopic signatures of molecules, and is an essential ingredient in polarizable force fields and other empirical models for collective interactions. Compared to other ground-state properties, an accurate and reliable prediction of the molecular polarizability is considerably more difficult as this response quantity is quite sensitive to the description of the underlying molecular electronic structure. In this work, we present state-of-the-art quantum mechanical calculations of the static dipole polarizability tensors of 7,211 small organic molecules computed using linear-response coupled-cluster singles and doubles theory (LR-CCSD). Using a symmetry-adapted machine-learning based approach, we demonstrate that it is possible to predict the molecular polarizability with LR-CCSD accuracy at a negligible computational cost. The employed model is quite robust and transferable, yielding molecular polarizabilities for a diverse set of 52 larger molecules (which includes challenging conjugated systems, carbohydrates, small drugs, amino acids, nucleobases, and hydrocarbon isomers) at an accuracy that exceeds that of hybrid density functional theory (DFT). The atom-centered decomposition implicit in our machine-learning approach offers some insight into the shortcomings of DFT in the prediction of this fundamental quantity of interest

Japanese multinationals in the post-bubble era:new challenges and evolving capabilities

Since the bursting of Japan's bubble economy, from 1990 onwards, Japanese multinational companies (MNCs) have faced new competitive challenges and questions about the management practices on which they had built their initial success in global markets. Japanese engagement in the international economy has undergone a number of phases. In the period before the Second World War, Japanese companies learnt from foreign MNCs in trading, shipping, and manufacturing, frequently through strategic alliances, and leveraged their capabilities to succeed in overseas and largely Asian markets. In the immediate post-war decades, during the Japanese ‘economic miracle’, there were notable examples of MNC investment in raw materials and labour intensive production, but both inward and outward foreign direct investment were not significant. Japanese companies achieved leadership in management and technology, in order to support a strategy of export-orientated industrialization. Changes in government policies in the developed economies of the US and Western Europe forced leading Japanese manufacturers to convert themselves into MNCs and to transfer their home-grown capabilities to overseas subsidiaries. The period after 1990 marked declining Japanese competitiveness and it asked questions about the ability of Japanese MNCs to be more responsive and global in their strategies, organization and capabilities.No Full Tex

Detailed dust modelling in the L-Galaxies semi-analytic model of galaxy formation

We implement a detailed dust model into the L-Galaxies semi-analytical model which includes: injection of dust by type II and type Ia supernovae (SNe) and AGB stars; grain growth in molecular clouds; and destruction due to supernova-induced shocks, star formation, and reheating. Our grain growth model follows the dust content in molecular clouds and the inter-cloud medium separately, and allows growth only on pre-existing dust grains. At early times, this can make a significant difference to the dust growth rate. Above z ∼ 8, type II SNe are the primary source of dust, whereas below z ∼ 8, grain growth in molecular clouds dominates, with the total dust content being dominated by the latter below z ∼ 6. However, the detailed history of galaxy formation is important for determining the dust content of any individual galaxy. We introduce a fit to the dust-to-metal (DTM) ratio as a function of metallicity and age, which can be used to deduce the DTM ratio of galaxies at any redshift. At z ≲ 3, we find a fairly flat mean relation between metallicity and the DTM, and a positive correlation between metallicity and the dust-to-gas (DTG) ratio, in good agreement with the shape and normalisation of the observed relations. We also match the normalisation of the observed stellar mass – dust mass relation over the redshift range of 0 − 4, and to the dust mass function at z = 0. Our results are important in interpreting observations on the dust content of galaxies across cosmic time, particularly so at high redshift

BUMC Annual Report

Annual report of the Boston University Medical Center

BUMC Annual Report

Annual report of the Boston University Medical Center

Geometric Generalisations of SHAKE and RATTLE

A geometric analysis of the Shake and Rattle methods for constrained Hamiltonian problems is carried out. The study reveals the underlying differential geometric foundation of the two methods, and the exact relation between them. In addition, the geometric insight naturally generalises Shake and Rattle to allow for a strictly larger class of constrained Hamiltonian systems than in the classical setting. In order for Shake and Rattle to be well defined, two basic assumptions are needed. First, a nondegeneracy assumption, which is a condition on the Hamiltonian, i.e., on the dynamics of the system. Second, a coisotropy assumption, which is a condition on the geometry of the constrained phase space. Non-trivial examples of systems fulfilling, and failing to fulfill, these assumptions are given

WISE/NEOWISE Observations of Comet 103P/Hartley 2

We report results based on mid-infrared photometry of comet 103P/Hartley 2 taken during 2010 May 4-13 (when the comet was at a heliocentric distance of 2.3 AU, and an observer distance of 2.0 AU) by the Wide-field Infrared Survey Explorer. Photometry of the coma at 22 μm and data from the University of Hawaii 2.2 m telescope obtained on 2010 May 22 provide constraints on the dust particle size distribution, d log n/d log m, yielding power-law slope values of alpha = –0.97 ± 0.10, steeper than that found for the inbound particle fluence during the Stardust encounter of comet 81P/Wild 2. The extracted nucleus signal at 12 μm is consistent with a body of average spherical radius of 0.6 ± 0.2 km (one standard deviation), assuming a beaming parameter of 1.2. The 4.6 μm band signal in excess of dust and nucleus reflected and thermal contributions may be attributed to carbon monoxide or carbon dioxide emission lines and provides limits and estimates of species production. Derived carbon dioxide coma production rates are 3.5(± 0.9) × 10^(24) molecules per second. Analyses of the trail signal present in the stacked image with an effective exposure time of 158.4 s yields optical-depth values near 9 × 10^(–10) at a delta mean anomaly of 0.2 deg trailing the comet nucleus, in both 12 and 22 μm bands. A minimum chi-squared analysis of the dust trail position yields a beta-parameter value of 1.0 × 10^(–4), consistent with a derived mean trail-grain diameter of 1.1/ρ cm for grains of ρ g cm^(–3) density. This leads to a total detected trail mass of at least 4 × 10^(10) ρ kg

Managed honey bee colony losses in Canada, China, Europe, Israel and Turkey, for the winters of 2008-9 and 1009-10

In 2008 the COLOSS network was formed by honey bee experts from Europe and the USA. The primary objectives set by this scientific network were to explain and to prevent large scale losses of honey bee (Apis mellifera) colonies. In June 2008 COLOSS obtained four years support from the European Union from COST and was designated as COST Action FA0803 – COLOSS (Prevention of honey bee COlony LOSSes). To enable the comparison of loss data between participating countries, a standardized COLOSS questionnaire was developed. Using this questionnaire information on honey bee losses has been collected over two years. Survey data presented in this study were gathered in 2009 from 12 countries and in 2010 from 24 countries. Mean honey bee losses in Europe varied widely, between 7-22% over the 2008-9 winter and between 7-30% over the 2009-10 winter. An important finding is that for all countries which participated in 2008-9, winter losses in 2009-10 were found to be substantially higher. In 2009-10, winter losses in South East Europe were at such a low level that the factors causing the losses in other parts of Europe were absent, or at a level which did not affect colony survival. The five provinces of China, which were included in 2009-10, showed very low mean (4%) A. mellifera winter losses. In six Canadian provinces, mean winter losses in 2010 varied between 16-25%, losses in Nova Scotia (40%) being exceptionally high. In most countries and in both monitoring years, hobbyist beekeepers (1-50 colonies) experienced higher losses than practitioners with intermediate beekeeping operations (51-500 colonies). This relationship between scale of beekeeping and extent of losses effect was also observed in 2009-10, but was less pronounced. In Belgium, Italy, the Netherlands and Poland, 2008-9 mean winter losses for beekeepers who reported ‘disappeared’ colonies were significantly higher compared to mean winter losses of beekeepers who did not report ‘disappeared’ colonies. Mean 2008-9 winter losses for those beekeepers in the Netherlands who reported symptoms similar to “Colony Collapse Disorder” (CCD), namely: 1. no dead bees in or surrounding the hive while; 2. capped brood was present, were significantly higher than mean winter losses for those beekeepers who reported ‘disappeared’ colonies without the presence of capped brood in the empty hives. In the winter of 2009-10 in the majority of participating countries, beekeepers who reported ‘disappeared’ colonies experienced higher winter losses compared with beekeepers, who experienced winter losses but did not report ‘disappeared’ colonies