The elements of a computational infrastructure for social simulation

Applications of simulation modelling in social science domains are varied and increasingly widespread. The effective deployment of simulation models depends on access to diverse datasets, the use of analysis capabilities, the ability to visualize model outcomes and to capture, share and re-use simulations as evidence in research and policy-making. We describe three applications of e-social science that promote social simulation modelling, data management and visualization. An example is outlined in which the three components are brought together in a transport planning context. We discuss opportunities and benefits for the combination of these and other components into an e-infrastructure for social simulation and review recent progress towards the establishment of such an infrastructure

Simple model for scanning tunneling spectroscopy of noble metal surfaces with adsorbed Kondo impurities

A simple model is introduced to describe conductance measurements between a scanning tunneling microscope (STM) tip and a noble metal surface with adsorbed transition metal atoms which display the Kondo effect. The model assumes a realistic parameterization of the potential created by the surface and a d3z2-r2 orbital for the description of the adsorbate. Fano lineshapes associated with the Kondo resonance are found to be sensitive to details of the adsorbate-substrate interaction. For instance, bringing the adsorbate closer to the surface leads to more asymmetric lineshapes while their dependence on the tip distance is weak. We find that it is important to use a realistic surface potential, to properly include the tunnelling matrix elements to the tip and to use substrate states which are orthogonal to the adsorbate and tip states. An application of our model to Co adsorbed on Cu explains the difference in the lineshapes observed between Cu(100) and Cu(111) surfaces.Comment: 11 pages, 8 eps figure

A solvable model of a random spin-1/2 XY chain

The paper presents exact calculations of thermodynamic quantities for the spin-1/2 isotropic XY chain with random lorentzian intersite interaction and transverse field that depends linearly on the surrounding intersite interactions.Comment: 14 pages (Latex), 2 tables, 13 ps-figures included, (accepted for publication in Phys.Rev.B

Recycling bins, garbage cans or think tanks? Three myths regarding policy analysis institutes

The phrase 'think tank' has become ubiquitous – overworked and underspecified – in the political lexicon. It is entrenched in scholarly discussions of public policy as well as in the 'policy wonk' of journalists, lobbyists and spin-doctors. This does not mean that there is an agreed definition of think tank or consensual understanding of their roles and functions. Nevertheless, the majority of organizations with this label undertake policy research of some kind. The idea of think tanks as a research communication 'bridge' presupposes that there are discernible boundaries between (social) science and policy. This paper will investigate some of these boundaries. The frontiers are not only organizational and legal; they also exist in how the 'public interest' is conceived by these bodies and their financiers. Moreover, the social interactions and exchanges involved in 'bridging', themselves muddy the conception of 'boundary', allowing for analysis to go beyond the dualism imposed in seeing science on one side of the bridge, and the state on the other, to address the complex relations between experts and public policy

Opening the GATE : systems thinking from the global assistive technology alliance

Purpose: This paper describes international actions to collaborate in the assistive technology (AT) arena and provides an update of programmes supporting AT globally. Methods: The World Health Organisation (WHO) identifies the severe global uneven distribution of resources, expertise and extensive unmet need for AT, as well the optimistic substantial capability for innovations and developments in appropriate and sustainable AT design, development and delivery. Systems thinking and market shaping are identified as means to address these challenges and leverage the ingenuity and expertise of AT stakeholders. Results: This paper is a ‘call to action’, showcasing emerging AT networks as exemplars of a distributed, but integrated mechanism for addressing AT needs globally, and describing the Global Alliance of Assistive Technology Organisations (GAATO) as a vehicle to facilitate this global networking. Conclusion: Partners in this Global Alliance aim to advance the field of assistive technology by promoting shared research, policy advocacy, educating people and organisations within and outside the field, teaching, training and knowledge transfer by pulling together broad-based membership organisations

Assessing the growth and climate sensitivity of secondary forests in highly deforested Amazonian landscapes

Tropical forests hold 30% of Earth’s terrestrial carbon and at least 60% of its terrestrial biodiversity, but forest loss and degradation are jeopardizing these ecosystems. Although the regrowth of secondary forests has the potential to offset some of the losses of carbon and biodiversity, it remains unclear if secondary regeneration will be affected by climate changes such as higher temperatures and more frequent extreme droughts. We used a data set of 10 repeated forest inventories spanning two decades (1999–2017) to investigate carbon and tree species recovery and how climate and landscape context influence carbon dynamics in an older secondary forest located in one of the oldest post‐Columbian agricultural frontiers in the Brazilian Amazon. Carbon accumulation averaged 1.08 Mg·ha−1·yr−1, and species richness was effectively constant over the studied period. Moreover, we provide evidence that secondary forests are vulnerable to drought stress: Carbon balance and growth rates were lower in drier periods. This contrasts with drought responses in primary forests, where changes in carbon dynamics are driven by increased stem mortality. These results highlight an important climate change–vegetation feedback, whereby the increasing dry‐season lengths being observed across parts of Amazonia may reduce the effectiveness of secondary forests in sequestering carbon and mitigating climate change. In addition, the current rate of forest regrowth in this region was low compared with previous pan‐tropical and Amazonian assessments—our secondary forests reached just 41.1% of the average carbon and 56% of the tree diversity in the nearest primary forests—suggesting that these areas are unlikely to return to their original levels on politically meaningful time scales

Electronic and Structural Properties of a 4d-Perovskite: Cubic Phase of SrZrO3_3

First-principles density functional calculations are performed within the local density approximation to study the electronic properties of SrZrO$_3$, an insulating 4d-perovskite, in its high-temperature cubic phase, above 1400 K, as well as the generic 3d-perovskite SrTiO$_3$, which is also a d^0-insulator and cubic above 105 K, for comparison reasons. The energy bands, density of states and charge density distributions are obtained and a detailed comparison between their band structures is presented. The results are discussed also in terms of the existing data in the literature for both oxides.Comment: 5 pages, 2 figure

Current-Density Functional Theory of the Response of Solids

The response of an extended periodic system to a homogeneous field (of wave-vector $q=0$) cannot be obtained from a $q=0$ time-dependent density functional theory (TDDFT) calculation, because the Runge-Gross theorem does not apply. Time-dependent {\em current}-density functional theory is needed and demonstrates that one key ingredient missing from TDDFT is the macroscopic current. In the low-frequency limit, in certain cases, density polarization functional theory is recovered and a formally exact expression for the polarization functional is given.Comment: 5 pages, accepted in PR

A Real-Space Full Multigrid study of the fragmentation of Li11+ clusters

We have studied the fragmentation of Li11+ clusters into the two experimentally observed products (Li9+,Li2) and (Li10+,Li) The ground state structures for the two fragmentation channels are found by Molecular Dynamics Simulated Annealing in the framework of Local Density Functional theory. Energetics considerations suggest that the fragmentation process is dominated by non-equilibrium processes. We use a real-space approach to solve the Kohn-Sham problem, where the Laplacian operator is discretized according to the Mehrstellen scheme, and take advantage of a Full MultiGrid (FMG) strategy to accelerate convergence. When applied to isolated clusters we find our FMG method to be more efficient than state-of-the-art plane wave calculations.Comment: 9 pages + 6 Figures (in gzipped tar file

Uptake of gases in bundles of carbon nanotubes

Model calculations are presented which predict whether or not an arbitrary gas experiences significant absorption within carbon nanotubes and/or bundles of nanotubes. The potentials used in these calculations assume a conventional form, based on a sum of two-body interactions with individual carbon atoms; the latter employ energy and distance parameters which are derived from empirical combining rules. The results confirm intuitive expectation that small atoms and molecules are absorbed within both the interstitial channels and the tubes, while large atoms and molecules are absorbed almost exclusively within the tubes.Comment: 9 pages, 12 figures, submitted to PRB Newer version (8MAR2K). There was an error in the old one (23JAN2K). Please download thi