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

Renewable energy in the UK countryside: policy and practice

Of the technologies currently available for producing energy from renewable sources in the British climate all except one depend on a single ingredient, namely land. Therefore other than offshore wind generation, which has been slow and expensive to establish, renewables have had to be derived almost entirely from the land, whether as sites for turbines or areas on which to grow feedstocks for biomass and biofuels. Of these, only wind turbines have been developed in any number while economic conditions have until now been unfavourable for biomass and biofuel. The UK is unlikely to meet its present targets under the Kyoto agreement, due to a mixture of limited funding and problems of policy. Peter Prag examines the present position and the potential outlook.

The effect of confinement on the temperature dependence of the excitonic transition energy in GaAs/Al(x)Ga(1-x)As quantum wells

We determined by means of photoluminescence measurements the dependence on temperature of the transition energy of excitons in GaAs/Al(x)Ga(1-x)As quantum wells with different alloy concentrations (with different barrier heights). Using a fitting procedure, we determined the parameters which describe the behavior of the excitonic transition energy as a function of temperature according to three different theoretical models. We verified that the temperature dependence of the excitonic transition energy does not only depend on the GaAs material but also depends on the barrier material, i.e. on the alloy composition. The effect of confinement on the temperature dependence of the excitonic transition is discussed.

Observational constraints on holographic tachyonic dark energy in interaction with dark matter

We discuss an interacting tachyonic dark energy model in the context of the holographic principle. The potential of the holographic tachyon field in interaction with dark matter is constructed. The model results are compared with CMB shift parameter, baryonic acoustic oscilations, lookback time and the Constitution supernovae sample. The coupling constant of the model is compatible with zero, but dark energy is not given by a cosmological constant.

On the lower bound on the exchange-correlation energy in two dimensions

We study the properties of the lower bound on the exchange-correlation energy in two dimensions. First we review the derivation of the bound and show how it can be written in a simple density-functional form. This form allows an explicit determination of the prefactor of the bound and testing its tightness. Next we focus on finite two-dimensional systems and examine how their distance from the bound depends on the system geometry. The results for the high-density limit suggest that a finite system that comes as close as possible to the ultimate bound on the exchange-correlation energy has circular geometry and a weak confining potential with a negative curvature. (c) 2009 Elsevier B.V. All rights reserved.

EXACT AND APPROXIMATE RELATIONS FOR THE SPIN-DEPENDENCE OF THE EXCHANGE ENERGY IN HIGH MAGNETIC FIELDS

The exchange energy of an arbitrary collinear-spin many-body system in an external magnetic field is a functional of the spin-resolved charge and current densities, E(x)[n(up arrow), n(down arrow), j(up arrow), j(down arrow)]. Within the framework of density-functional theory (DFT), we show that the dependence of this functional on the four densities can be fully reconstructed from either of two extreme limits: a fully polarized system or a completely unpolarized system. Reconstruction from the limit of an unpolarized system yields a generalization of the Oliver-Perdew spin scaling relations from spin-DFT to current-DFT. Reconstruction from the limit of a fully polarized system is used to derive the high-field form of the local-spin-density approximation to current-DFT and to magnetic-field DFT.

Time Evolution of the Activation Energy in a Batch Chemical Oscillator

The batch-operated bromate/phosphate/acetone/dual catalyst system was studied at four temperatures between 5 and 35 degrees C. The dynamics was simultaneously followed by potential measurements with platinum and bromide selective electrodes, and spectroscopically at two different wavelengths. By simultaneously recording these four time series it was possible to characterize the dynamics of the sequential oscillations that evolve in time. The existence of three sequential oscillatory patterns at each temperature allowed estimating the activation energies in each case. Along with the activation energy of the induction period, it was possible to trace the time evolution of the overall activation energy at four different stages as the reaction proceeds. The study was carried out for two different sets of initial concentrations and it was observed that the overall activation energy increases as reactants turn into products. This finding was propounded as a result of the decrease in the driving force, or the system`s affinity, of the catalytic oxidative bromination of acetone with acidic bromate, as the closed system evolves toward the thermodynamic equilibrium.