Evaluating and improving the cluster variation method entropy functional for Ising alloys

The success of the "Cluster Variation Method" (CVM) in reproducing quite accurately the free energies of Monte Carlo (MC) calculations on Ising models is explained in terms of identifying a cancellation of errors: We show that the CVM produces correlation functions that are too close to zero, which leads to an overestimation of the exact energy, E, and at the same time, to an underestimation of -TS, so the free energy F=E-TS is more accurate than either of its parts. This insight explains a problem with "hybrid methods" using MC correlation functions in the CVM entropy expression: They give exact energies E and do not give significantly improved -TS relative to CVM, so they do not benefit from the above noted cancellation of errors. Additionally, "hybrid methods" suffer from the difficulty of adequately accounting for both ordered and disordered phases in a consistent way. A different technique, the "Entropic Monte Carlo" (EMC), is shown here to provide a means for critically evaluating the CVM entropy. Inspired by EMC results, we find a universal and simple correction to the CVM entropy which produces individual components of the free energy with MC accuracy, but is computationally much less expensive than either MC thermodynamic integration or EMC.Comment: 7 pages, ReVTeX galley format, 4 eps figures embedded using epsf, to be published in J. Chem. Phy

Can the distributional impacts of macroeconomic shocks be predicted? A comparison of the performance of macro-micro models with historical data for Brazil

What was the impact of Brazil's 1998-99 currency crisis-which resulted in a change of exchange rate regime and a large real devaluation-on the occupational structure of the labor force and the distribution of incomes? Would it have been possible to predict such effects ahead of the crisis? The authors present an integrated macro-micro model of the Brazilian economy in 1998. The model consists of an applied general equilibrium macroeconometric component, connected through a set of linkage aggregate variables to a microeconomic model of household incomes. The authors use this framework to predict the employment and distributional consequences of the 1999 Brazilian currency crisis, based on 1998 household survey data. They then test the predictive performance of the model by comparing its simulated results with the actual household survey data observed in 1999. In addition to the fully integrated macro-micro model, the authors also test the performances of the microeconometric model on its own, and of a"representative household groups"approach. They find that the integrated macro-micro econometric model, while still inaccurate on many dimensions, can actually predict the broad pattern of the incidence of changes in household incomes across the distribution reasonably well, and much better than the alternative approaches. The authors conclude that further experimentation with these tools might be of considerable potential usefulness to policymakers.Labor Policies,Payment Systems&Infrastructure,Economic Theory&Research,Banks&Banking Reform,Environmental Economics&Policies,Economic Theory&Research,Environmental Economics&Policies,Macroeconomic Management,Inequality,Economic Stabilization

A computationally efficient method for calculating the maximum conductance of disordered networks: Application to 1-dimensional conductors

Random networks of carbon nanotubes and metallic nanowires have shown to be very useful in the production of transparent, conducting films. The electronic transport on the film depends considerably on the network properties, and on the inter-wire coupling. Here we present a simple, computationally efficient method for the calculation of conductance on random nanostructured networks. The method is implemented on metallic nanowire networks, which are described within a single-orbital tight binding Hamiltonian, and the conductance is calculated with the Kubo formula. We show how the network conductance depends on the average number of connections per wire, and on the number of wires connected to the electrodes. We also show the effect of the inter-/intra-wire hopping ratio on the conductance through the network. Furthermore, we argue that this type of calculation is easily extendable to account for the upper conductivity of realistic films spanned by tunneling networks. When compared to experimental measurements, this quantity provides a clear indication of how much room is available for improving the film conductivity.Comment: 7 pages, 5 figure

An approximation to density functional theory for an accurate calculation of band-gaps of semiconductors

The local-density approximation (LDA), together with the half-occupation (transition state) is notoriously successful in the calculation of atomic ionization potentials. When it comes to extended systems, such as a semiconductor infinite system, it has been very difficult to find a way to half-ionize because the hole tends to be infinitely extended (a Bloch wave). The answer to this problem lies in the LDA formalism itself. One proves that the half-occupation is equivalent to introducing the hole self-energy (electrostatic and exchange-correlation) into the Schroedinger equation. The argument then becomes simple: the eigenvalue minus the self-energy has to be minimized because the atom has a minimal energy. Then one simply proves that the hole is localized, not infinitely extended, because it must have maximal self-energy. Then one also arrives at an equation similar to the SIC equation, but corrected for the removal of just 1/2 electron. Applied to the calculation of band gaps and effective masses, we use the self-energy calculated in atoms and attain a precision similar to that of GW, but with the great advantage that it requires no more computational effort than standard LDA.Comment: Zip file containing .tex and 6 .ps figure

A simple prescription for simulating and characterizing gravitational arcs

Simple models of gravitational arcs are crucial to simulate large samples of these objects with full control of the input parameters. These models also provide crude and automated estimates of the shape and structure of the arcs, which are necessary when trying to detect and characterize these objects on massive wide area imaging surveys. We here present and explore the ArcEllipse, a simple prescription to create objects with shape similar to gravitational arcs. We also present PaintArcs, which is a code that couples this geometrical form with a brightness distribution and adds the resulting object to images. Finally, we introduce ArcFitting, which is a tool that fits ArcEllipses to images of real gravitational arcs. We validate this fitting technique using simulated arcs and apply it to CFHTLS and HST images of tangential arcs around clusters of galaxies. Our simple ArcEllipse model for the arc, associated to a S\'ersic profile for the source, recovers the total signal in real images typically within 10%-30%. The ArcEllipse+S\'ersic models also automatically recover visual estimates of length-to-width ratios of real arcs. Residual maps between data and model images reveal the incidence of arc substructure. They may thus be used as a diagnostic for arcs formed by the merging of multiple images. The incidence of these substructures is the main factor preventing ArcEllipse models from accurately describing real lensed systems.Comment: 12 pages, 11 figures, accepted for publication in A&

Oxidation of single-walled carbon nanotubes under controlled chemical conditions

Single-walled carbon nanotubes are oxidized in the presence of H2SO4/HNO3 mixtures containing distinct concentrations of the nitronium ion, [NO2+]. The spectroscopic analyses of the final samples suggest a higher structural disorder in the oxidized systems with increasing [NO2+]. This is due to a considerable oxygen amount on the tube surface, reaching up to 30%, depending on the reaction time and [NO2+]. Interestingly, if long reaction time is considered, the oxygen amount on the tube surface is maximum for low [NO2+] and reduces slightly for larger [NO2+]. On the other hand, the oxidation process occurs gradually at 4 h, allowing a fine control of the oxidation process. Therefore, if fine tuning of the oxidation degree is desirable, the reaction must be conducted during short time (4 h) using increasing [NO2+] as those obtained from 2:1, 2.5:1 and 3:1 H2SO4/HNO3 acid mixtures to produce increasing content of functionalization.