Density functional energy decomposition into one- and two-atom contributions

The present work provides a generalization of Mayer's energy decomposition for the density-functional theory (DFT) case. It is shown that one- and two-atom Hartree-Fock energy components in Mayer's approach can be represented as an action of a one-atom potential VA on a one-atom density ρ A or ρ B. To treat the exchange-correlation term in the DFT energy expression in a similar way, the exchange-correlation energy density per electron is expanded into a linear combination of basis functions. Calculations carried out for a number of density functionals demonstrate that the DFT and Hartree-Fock two-atom energies agree to a reasonable extent with each other. The two-atom energies for strong covalent bonds are within the range of typical bond dissociation energies and are therefore a convenient computational tool for assessment of individual bond strength in polyatomic molecules. For nonspecific nonbonding interactions, the two-atom energies are low. They can be either repulsive or slightly attractive, but the DFT results more frequently yield small attractive values compared to the Hartree-Fock case. The hydrogen bond in the water dimer is calculated to be between the strong covalent and nonbonding interactions on the energy scale

The effects of information and communication technologies on the banking sector and the payments system

This dissertation studies the effects of Information and Communication Technologies (ICT) on the banking sector and the payments system. It provides insight into how technology-induced changes occur, by exploring both the nature and scope of main technology innovations and evidencing their economic implications for banks and payment systems. Some parts in the dissertation are descriptive. They summarise the main technological developments in the field of finance and link them to economic policies. These parts are complemented with sections of the study that focus on assessing the extent of technology application to banking and payment activities. Finally, it includes also some work which borrows from the economic literature on banking. The need for an interdisciplinary approach arises from the complexity of the topic and the rapid path of change to which it is subject. The first chapter provides an overview of the influence of developments in ICT on the evolution of financial services and international capital flows. We include main indicators and discuss innovation in the financial sector, exchange rates and international capital flows. The chapter concludes with impact analysis and policy options regarding the international financial architecture, some monetary policy issues and the role of international institutions. The second chapter is a technology assessment study that focuses on the relationship between technology and money. The application of technology to payments systems is transforming the way we use money and, in some instances, is blurring the definition of what constitutes money. This chapter surveys the developments in electronic forms of payment and their relationship to the banking system. It also analyses the challenges posed by electronic money for regulators and policy makers, and in particular the opportunities created by two simultaneous processes: the Economic and Monetary Union and the increasing use of electronic payment instruments. The third chapter deals with the implications of developments in ICT on relationship banking. The financial intermediation literature explains relationship banking as a type of financial intermediation characterised by proprietary information and multiple interactions with customers. This form of banking is important for the financing of small and medium-sized enterprises. We discuss the effects of ICT on the banking sector as a whole and then apply these developments to the case of relationship banking. The fourth chapter is an empirical study of the effects of technology on the banking business, using a sample of data from the Spanish banking industry. The design of the study is based on some of the events described in the previous chapters, and also draws from the economic literature on banking. The study shows that developments in information management have differential effects on wholesale and retail banking activities. Finally, the last chapter is a technology assessment study on electronic payments systems in Spain and the European Union. It contains an analysis of existing payment systems and ongoing or planned initiatives in Spain. It forms part of a broader project comprising a series of country-specific analyses covering ten European countries. The main issues raised across the countries serve as the starting point to discuss implications of the development of electronic money for regulation and policies, and in particular, for monetary-policy making.

Zooplankton structure and dynamics in Mediterranean marshes (Empordà Wetlands): a size-based approach

Zooplankton community structure (composition, diversity, dynamics and trophic relationships) of Mediterranian marshes, has been analysed by means of a size based approach. In temporary basins the shape of the biomass-size spectra is related to the hydrological cycle. Linear shape spectra are more frequent in flooding situations when nutrient input causes population growth of small-sized organisms, more than compensating for the effect of competitive interactions. During confinement conditions the scarcity of food would decrease zooplankton growth and increase intra- and interspecific interactions between zooplankton organisms which favour the greatest sizes thus leading to the appearance of curved shape spectra. Temporary and permanent basins have similar taxonomic composition but the latter have higher species diversity, a more simplified temporal pattern and a size distribution dominated mainly by smaller sizes. In permanents basins zooplankton growth is not only conditioned by the availability of resources but by the variable predation of planktivorous fish, so that the temporal variability of the spectra may also be a result of temporal differences in fish predation. Size diversity seems to be a better indicator of the degree of this community structure than species diversity. The tendency of size diversity to increase during succession makes it useful to discriminate between different succession stages, fact that is not achieved by analysing only species diversity since it is low both under large and frequent or small and rare disturbances. Amino acid composition differences found among stages of copepod species indicate a gradual change in diet during the life cycle of these copepods, which provide evidence of food niche partitioning during ontogeny, whereas Daphnia species show a relatively constant amino acid composition. There is a relationship between the degree of trophic niche overlap among stages of the different species and nutrient concentration. Copepods, which have low trophic niche overlap among stages are dominant in food-limited environments, probably because trophic niche partitioning during development allow them to reduce intraspecific competition between adults, juveniles and nauplii. Daphnia species are only dominant in water bodies or periods with high productivity, probably due to the high trophic niche overlap between juveniles and adults. These findings suggest that, in addition to the effect of interspecific competition, predation and abiotic factors, the intraspecific competition might play also an important role in structuring zooplankton assemblages.