One- and two-center physical space partitioning of the energy in the density functional theory

A conceptually new approach is introduced for the decomposition of the molecular energy calculated at the density functional theory level of theory into sum of one- and two-atomic energy components, and is realized in the "fuzzy atoms" framework. (Fuzzy atoms mean that the three-dimensional physical space is divided into atomic regions having no sharp boundaries but exhibiting a continuous transition from one to another.) The new scheme uses the new concept of "bond order density" to calculate the diatomic exchange energy components and gives them unexpectedly close to the values calculated by the exact (Hartree-Fock) exchange for the same Kohn-Sham orbitals

Quantifying urban attractiveness from the distribution and density of digital footprints

In the past, sensors networks in cities have been limited to fixed sensors, embedded in particular locations, under centralised control. Today, new applications can leverage wireless devices and use them as sensors to create aggregated information. In this paper, we show that the emerging patterns unveiled through the analysis of large sets of aggregated digital footprints can provide novel insights into how people experience the city and into some of the drivers behind these emerging patterns. We particularly explore the capacity to quantify the evolution of the attractiveness of urban space with a case study of in the area of the New York City Waterfalls, a public art project of four man-made waterfalls rising from the New York Harbor. Methods to study the impact of an event of this nature are traditionally based on the collection of static information such as surveys and ticket-based people counts, which allow to generate estimates about visitors’ presence in specific areas over time. In contrast, our contribution makes use of the dynamic data that visitors generate, such as the density and distribution of aggregate phone calls and photos taken in different areas of interest and over time. Our analysis provides novel ways to quantify the impact of a public event on the distribution of visitors and on the evolution of the attractiveness of the points of interest in proximity. This information has potential uses for local authorities, researchers, as well as service providers such as mobile network operators.

Spin and density longitudinal response of quantum dots in the time-dependent local-spin-density approximation

The longitudinal dipole response of a quantum dot has been calculated in the far-infrared regime using local-spin-density-functional theory. We have studied the coupling between the collective spin and density modes as a function of the magnetic field. We have found that the spin dipole mode and single-particle excitations have a sizable overlap, and that the magnetoplasmon modes can be excited by the dipole spin operator if the dot is spin polarized. The frequency of the dipole spin edge mode presents an oscillation which is clearly filling factor (v) related. We have found that the spin dipole mode is especially soft for even-n values. Results for selected numbers of electrons and confining potentials are discussed.

Massless minimally coupled fields in de Sitter space: O(4)-symmetric states versus de Sitter invariant vacuum

The issue of de Sitter invariance for a massless minimally coupled scalar field is examined. Formally, it is possible to construct a de Sitterinvariant state for this case provided that the zero mode of the field is quantized properly. Here we take the point of view that this state is physically acceptable, in the sense that physical observables can be computed and have a reasonable interpretation. In particular, we use this vacuum to derive a new result: that the squared difference between the field at two points along a geodesic observers spacetime path grows linearly with the observers proper time for a quantum state that does not break de Sitter invariance. Also, we use the Hadamard formalism to compute the renormalized expectation value of the energy-momentum tensor, both in the O(4)-invariant states introduced by Allen and Follaci, and in the de Sitterinvariant vacuum. We find that the vacuum energy density in the O(4)-invariant case is larger than in the de Sitterinvariant case.

Metastable liquid-liquid phase transition in a single-component system with only one crystal phase and no density anomaly

We investigate the phase behavior of a single-component system in three dimensions with spherically-symmetric, pairwise-additive, soft-core interactions with an attractive well at a long distance, a repulsive soft-core shoulder at an intermediate distance, and a hard-core repulsion at a short distance, similar to potentials used to describe liquid systems such as colloids, protein solutions, or liquid metals. We showed [Nature (London) 409, 692 (2001)] that, even with no evidence of the density anomaly, the phase diagram has two first-order fluid-fluid phase transitions, one ending in a gas¿low-density-liquid (LDL) critical point, and the other in a gas¿high-density-liquid (HDL) critical point, with a LDL-HDL phase transition at low temperatures. Here we use integral equation calculations to explore the three-parameter space of the soft-core potential and perform molecular dynamics simulations in the interesting region of parameters. For the equilibrium phase diagram, we analyze the structure of the crystal phase and find that, within the considered range of densities, the structure is independent of the density. Then, we analyze in detail the fluid metastable phases and, by explicit thermodynamic calculation in the supercooled phase, we show the absence of the density anomaly. We suggest that this absence is related to the presence of only one stable crystal structure.

From room for books to room for users: an old infantry barrack as an answer to the lack of space

At the beginning of the 21st century, some Catalan university libraries detected a need stemming from the lack of space and the reconversion of physical libraries within the new European educational panorama. With the same cooperative spirit that characterized previous CBUC (Consortium of Academic Libraries of Catalonia) programs and services, the Consortium set in motion a project to address this need. An initial study was commissioned in 2002, and in 2003 a suitable building (old infantry barracks) was found in Lleida. The official opening took place in 2008. GEPA (Guaranteed Space for the Preservation of Access) facility is a cooperative repository, whose objectives are to store and preserve low use documents, ensuring their future access when needed, to convert room for books into room for library users, and doing it saving both space and money. The paper presents a brief historical introduction about the physical management of collections in libraries, and a short overview about high density library repositories all over the world, as an answer to the pressing problem of lack of spaces. The main goals of the communication are to comment the architectural project and its librarian issues, and to show how the GEPA facility allowed to change the spaces in university libraries in Catalonia. On the one hand, the paper deals with the selection of an old building to be renovated, the determination of the librarian needs, the compact shelving system chosen to store the documents in the building, the relation between physical space and information management, and the logistics involved in the load of low use documents from the libraries into the facility. On the other hand, we will show some examples of physical changes in Catalan libraries after large loads of documents to GEPA.

Is contextual-potentiated eating dependent on caloric density of food?

One experiment tested whether a specific context could elicit eating in rats as a result of Pavlovian conditioning and whether this effect depended on the caloric density of food. Thirty two deprived rats experienced two contexts. They had access to food in context A, but no food was available in context B. During conditioning, half of the animals received high density caloric food (HD groups) whereas the other half, low density caloric food (LD groups). Then, half of the rats in each type of food group was tested in context A and the other half in context B. The results demonstrated an effect of context conditioning only in HD groups. These findings suggest the relevance of both contextual conditioning and caloric density of food in eating behaviour. Implications for the aetiology of binge eating will be discussed.

A Data mining approach to indirect inference

Consider a model with parameter phi, and an auxiliary model with parameter theta. Let phi be a randomly sampled from a given density over the known parameter space. Monte Carlo methods can be used to draw simulated data and compute the corresponding estimate of theta, say theta_tilde. A large set of tuples (phi, theta_tilde) can be generated in this manner. Nonparametric methods may be use to fit the function E(phi|theta_tilde=a), using these tuples. It is proposed to estimate phi using the fitted E(phi|theta_tilde=theta_hat), where theta_hat is the auxiliary estimate, using the real sample data. This is a consistent and asymptotically normally distributed estimator, under certain assumptions. Monte Carlo results for dynamic panel data and vector autoregressions show that this estimator can have very attractive small sample properties. Confidence intervals can be constructed using the quantiles of the phi for which theta_tilde is close to theta_hat. Such confidence intervals are found to have very accurate coverage.

Regularity and mass conservation for discrete coagulation-fragmentation equations with diffusion

We present a new a-priori estimate for discrete coagulation fragmentation systems with size-dependent diffusion within a bounded, regular domain confined by homogeneous Neumann boundary conditions. Following from a duality argument, this a-priori estimate provides a global L2 bound on the mass density and was previously used, for instance, in the context of reaction-diffusion equations. In this paper we demonstrate two lines of applications for such an estimate: On the one hand, it enables to simplify parts of the known existence theory and allows to show existence of solutions for generalised models involving collision-induced, quadratic fragmentation terms for which the previous existence theory seems difficult to apply. On the other hand and most prominently, it proves mass conservation (and thus the absence of gelation) for almost all the coagulation coefficients for which mass conservation is known to hold true in the space homogeneous case.

Comrades or Culprits? Donor Engagement and Budget Transparency in Aid Dependent Countries

Budget transparency has come to be considered a key aspect of governance. Over the past decade, donors have invested increasing resources in strengthening processes through which budget transparency in developing countries can be enhanced. According to the 2008 Open Budget Index (OBI) Report, however, aid dependency and budget transparency appear to be inversely correlated. This article looks at the role of donor agencies in promoting or preventing budget transparency in aid dependent countries. It analyzes data for a sample of 16 aid-dependent countries included in the OBI, to test some preliminary hypotheses and select six countries for which more detailed findings are then presented. All of these countries have implemented reforms aimed at enhancing budget transparency, with substantial donor support. These, however, often had only limited success, partly because they were not well adapted to the local context, and partly because donors put limited emphasis on improving public access to budget information. Donor efforts were also often offset by other characteristics of donor interventions, namely their fragmentation, lack of transparency, and limited use of program aid modalities such as budget support and pooled sector funding.

Land use regulation and productivity - Land matters: Evidence from a UK Supermarket chain

We use store-specific data for a major UK supermarket chain to estimate the impact of planning on store output. Using the quasi-natural experiment of the variation in policies between England and other UK countries, we isolate the impact of Town Centre First policies. We find that space contributes directly to store productivity; and planning policies in England directly reduce output both by reducing store sizes and forcing stores onto less productive sites. We estimate that since the late 1980s planning policies have imposed a loss of output of at least 18.3 to 24.9% - more than a “lost decade’s” growth. JEL codes: D2, L51, L81, R32.

Statistical treatment of grain-size curves and empirical distributions: densities as compositions?

The preceding two editions of CoDaWork included talks on the possible considerationof densities as infinite compositions: Egozcue and D´ıaz-Barrero (2003) extended theEuclidean structure of the simplex to a Hilbert space structure of the set of densitieswithin a bounded interval, and van den Boogaart (2005) generalized this to the setof densities bounded by an arbitrary reference density. From the many variations ofthe Hilbert structures available, we work with three cases. For bounded variables, abasis derived from Legendre polynomials is used. For variables with a lower bound, westandardize them with respect to an exponential distribution and express their densitiesas coordinates in a basis derived from Laguerre polynomials. Finally, for unboundedvariables, a normal distribution is used as reference, and coordinates are obtained withrespect to a Hermite-polynomials-based basis.To get the coordinates, several approaches can be considered. A numerical accuracyproblem occurs if one estimates the coordinates directly by using discretized scalarproducts. Thus we propose to use a weighted linear regression approach, where all k-order polynomials are used as predictand variables and weights are proportional to thereference density. Finally, for the case of 2-order Hermite polinomials (normal reference)and 1-order Laguerre polinomials (exponential), one can also derive the coordinatesfrom their relationships to the classical mean and variance.Apart of these theoretical issues, this contribution focuses on the application of thistheory to two main problems in sedimentary geology: the comparison of several grainsize distributions, and the comparison among different rocks of the empirical distribution of a property measured on a batch of individual grains from the same rock orsediment, like their composition

First-order molecular descriptors for molecular steric similarity

En aquest treball s'analitza la contribució estèrica de les molècules a les seves propietats químiques i físiques, mitjançant l'avaluació del seu volum i de la seva mesura de semblança, a partir d'ara definits com a descriptors moleculars de primer ordre. La difeèsncia entre aquests dos conceptes ha estat aclarida: mentre que el volum és la magnitud de l'espai que ocupa la molècula com a entitat global, la mesura de semblança ens dóna una idea de com està distribuïda la densitat electrònica al llarg d'aquest volum, i reflecteix més les diferències locals existents. L'ús de diverses aproximacions per a l'obtenció d'ambdós valors ha estat analitzat sobre diferents classes d'isòmers