Effects of Side-Chain and Electron Exchange Correlation on the Band Structure of Perylene Diimide Liquid Crystals: A Density Functional Study

The structural and electronic properties of perylene diimide liquid crystal PPEEB are studied using ab initio methods based on the density functional theory (I)FT). Using available experimental crystallographic data as a guide, we propose a detailed structural model for the packing of solid PPEEB. We find that due to the localized nature of the band edge wave function, theoretical approaches beyond the standard method, such as hybrid functional (PBE0), are required to correctly characterize the band structure of this material. Moreover, unlike previous assumptions, we observe the formation of hydrogen bonds between the side chains of different molecules, which leads to a dispersion of the energy levels. This result indicates that the side chains of the molecular crystal not only are responsible for its structural conformation but also can be used for tuning the electronic and optical properties of these materials.

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.

On the generalized eigenvalue method for energies and matrix elements in lattice field theory

We discuss the generalized eigenvalue problem for computing energies and matrix elements in lattice gauge theory, including effective theories such as HQET. It is analyzed how the extracted effective energies and matrix elements converge when the time separations are made large. This suggests a particularly efficient application of the method for which we can prove that corrections vanish asymptotically as exp(-(E(N+1) - E(n))t). The gap E(N+1) - E(n) can be made large by increasing the number N of interpolating fields in the correlation matrix. We also show how excited state matrix elements can be extracted such that contaminations from all other states disappear exponentially in time. As a demonstration we present numerical results for the extraction of ground state and excited B-meson masses and decay constants in static approximation and to order 1/m(b) in HQET.

Orbital-polarization terms: From a phenomenological to a first-principles description of orbital magnetism in density-functional theory

Phenomenological orbital-polarizition (OP) terms have been repeatedly introduced in the single-particle equations of spin-density-functional theory, in order to improve the description of orbital magnetic moments in systems containing transition metal ions. Here we show that these ad hoc corrections can be interpreted as approximations to the exchange-correlation vector potential A(xc) of current-density functional theory (CDFT). This connection provides additional information on both approaches: phenomenological OP terms are connected to first-principles theory, leading to a rationale for their empirical success and a reassessment of their limitations and the approximations made in their derivation. Conversely, the connection of OP terms with CDFT leads to a set of simple approximations to the CDFT potential A(xc), with a number of desirable features that are absent from electron-gas-based functionals. (C) 2008 Wiley Periodicals, Inc.

Learning style drift : correlation between built environment students' learning styles and the learning styles of their teachers

This paper focuses on the results of a cross-curriculum learning style survey conducted in an Australian School of Architecture and Building as part of an ongoing project aimed at resolving the learning difficulties of students collaborating in multi-disciplinary and multicultural team assignments. The research was conducted to determine how learning style differences in heterogeneous design teams might be addressed through pedagogy. We will argue that the likelihood of and reasons for learning style fluidity in student design cohorts needs determining if learning style theory is to provide a workable model for informing the teaching of design.
In light of evidence in student cohorts of learning style changes as students progress through their studies (Tucker, 2007), this research discusses one explanation of what appears to belearning style fluidity in architecture student cohorts. If, as prior research has indicated, the learning styles of academics are quite different from practitioners, evidence of a learning style drift in built environment students towards the predominant learning styles of their design teachers might suggest that students are learning how to be academics rather than practitioners. This, of course, might have serious implications for built environment teaching and for practice.

Abjection and midwifery : towards a revision of Julia Kristeva's theory of the maternal

This paper will develop a specific reading of Julia Kristeva’s analysis of the Mother in psychoanalytic contexts and artistic production. I want to suggest a particular connection between the Mother and a second figure closely associated with her: the Midwife. Such a move opens up the possibility for a new understanding of Kristeva’s correlation of the Mother with the psychoanalytic concept of “abjection”. I wish to identify the Midwife as the crucial intersection of a masculine and feminine subjectivity. I will undertake this project via a historical study of Midwifery, which will include an exploration of the Midwife’s relationship to masculine ideologies of medical thought, as well as an account of the problematic rise of the “Man-Midwife”. My strategy will be to extend the submerged historical and material content of Kristeva’s own theories, with particular reference to Powers of Horror: An Essay on Abjection.

Selection of working correlation structure and best model in GEE analyses of longitudinal data

The Generalized Estimating Equations (GEE) method is one of the most commonly used statistical methods for the analysis of longitudinal data in epidemiological studies. A working correlation structure for the repeated measures of the outcome variable of a subject needs to be specified by this method. However, statistical criteria for selecting the best correlation structure and the best subset of explanatory variables in GEE are only available recently because the GEE method is developed on the basis of quasi-likelihood theory. Maximum likelihood based model selection methods, such as the widely used Akaike Information Criterion (AIC), are not applicable to GEE directly. Pan (2001) proposed a selection method called QIC which can be used to select the best correlation structure and the best subset of explanatory variables. Based on the QIC method, we developed a computing program to calculate the QIC value for a range of different distributions, link functions and correlation structures. This program was written in Stata software. In this article, we introduce this program and demonstrate how to use it to select the most parsimonious model in GEE analyses of longitudinal data through several representative examples.

Discriminating DDoS attacks from flash crowds using flow correlation coefficient

Distributed Denial of Service (DDoS) attack is a critical threat to the Internet, and botnets are usually the engines behind them. Sophisticated botmasters attempt to disable detectors by mimicking the traffic patterns of flash crowds. This poses a critical challenge to those who defend against DDoS attacks. In our deep study of the size and organization of current botnets, we found that the current attack flows are usually more similar to each other compared to the flows of flash crowds. Based on this, we proposed a discrimination algorithm using the flow correlation coefficient as a similarity metric among suspicious flows. We formulated the problem, and presented theoretical proofs for the feasibility of the proposed discrimination method in theory. Our extensive experiments confirmed the theoretical analysis and demonstrated the effectiveness of the proposed method in practice.

Isolated capital cities and misgovernance: theory and evidence

Motivated by a novel stylized fact { countries with isolated capital cities display worse quality of governance { we provide a framework of endogenous institutional choice based on the idea that elites are constrained by the threat of rebellion, and that this threat is rendered less e ective by distance from the seat of political power. In established democracies, the threat of insurgencies is not a binding constraint, and the model predicts no correlation between isolated capitals and misgovernance. In contrast, a correlation emerges in equilibrium in the case of autocracies. Causality runs both ways: broader power sharing (associated with better governance) means that any rents have to be shared more broadly, hence the elite has less of an incentive to protect its position by isolating the capital city; conversely, a more isolated capital city allows the elite to appropriate a larger share of output, so the costs of better governance for the elite, in terms of rents that would have to be shared, are larger. We show evidence that this pattern holds true robustly in the data. We also show that isolated capitals are associated with less power sharing, a larger income premium enjoyed by capital city inhabitants, and lower levels of military spending by ruling elites, as predicted by the theory.

Workplace diversity and incentive contracts : theory and evidence

This paper presents a simple theory of the provision of incentives in firms in which the principal optimally chooses both compensation contracts and the composition of the work force. Assuming that individuals display group loyalty, a less diverse (more homogeneous) work force will be more cooperative. Simple comparative statics provide some testable implications relating risk, diversity and incentive pay. I also analyze the case in which workers’ characteristics cannot be readily observed ex ante. The theory then predicts that firms are more likely to prevent workers from interacting with each other when workers are expected to have similar characteristics. This shows a surprising effect of diversity in the workplace: more diverse firms will promote more interactions between workers of different types, i.e. they will be less segregated. I test the main predictions of the model using a cross-sectional sample of corporate boards. I use the proportion of women on boards as a measure of diversity. There are three main empirical findings: (1) a significant negative correlation between firm risk and diversity, (2) a significant positive relationship between performance-based compensation and diversity and (3) a significant positive correlation between the number of board meetings (a measure of interactions among directors) and diversity. The evidence is broadly consistent with the implications of the theory.

Effect of electron correlation on positronium formation in positron-helium scattering

A three-parameter correlated wave function for the helium ground state is used to study the scattering reaction e(+) + He --> He+ + Ps, where Ps stands for positronium atom. An exact analytical expression is constructed for the first Born scattering amplitude for Ps formation from helium. Based on this numerical results are presented for both differential and total cross-sections. It is demonstrated that the inner electronic correlation of the target atom plays a crucial role in explaining the discrepency between theory and experiment.

On the coupling of the self-dual field to dynamical U(1) matter and its dual theory

We consider arbitrary U (1) charged matter non-minimally coupled to the self-dual field in d = 2 + 1. The coupling includes a linear and a rather general quadratic term in the self-dual field. By using both Lagragian gauge embedding and master action approaches we derive the dual Maxwell Chern-Simons-type model and show the classical equivalence between the two theories. At the quantum level the master action approach in general requires the addition of an awkward extra term to the Maxwell Chern-Simons-type theory. Only in the case of a linear coupling in the self-dual field can the extra term be dropped and we are able to establish the quantum equivalence of gauge invariant correlation functions in both theories.

Perturbative bosonization from two-point correlation functions

Here we address the problem of bosonizing massive fermions without making expansions in the fermion masses in both massive QED(2) and QED(3) with N fermion flavors including also a Thirring coupling. We start from two-point correlators involving the U(1) fermionic current and the gauge field. From the tensor structure of those correlators we prove that the U(1) current must be identically conserved (topological) in the corresponding bosonized theory in both D=2 and D=3 dimensions. We find an effective generating functional in terms of bosonic fields which reproduces these two-point correlators and from that we obtain a map of the Lagrangian density (ψ) over bar (r)(ipartial derivative-m)psi(r) into a bosonic one in both dimensions. This map is nonlocal but it is independent of the electromagnetic and Thirring couplings, at least in the quadratic approximation for the fermionic determinant.

Intense and broad photoluminescence at room temperature in structurally disordered Ba[Zr0.25Ti0.75]O-3 powders: An experimental/theoretical correlation

Intense and broad photoluminescence (PL) emission at room temperature was observed on structurally disordered Ba[Zr0.25Ti0.75]O-3 (BZT) powders synthesized by the polymeric precursor method. BZT powders were annealed at 573 K for different times and at 973 K for 2 h in oxygen atmosphere. The single-phase cubic perovskite structure of the powder annealed at 973 K for 2 It was identified by X-ray diffraction and Fourier transform Raman techniques. PL emission increased with the increase of annealing time, which reached its maximum value in the powder annealed at 573 K for 192 h. First principles quantum mechanical calculations based on density functional theory (B3LYP level) were employed to study the electronic structure of ordered and disordered models. The theoretical calculations and experimental measurements of Ultraviolet-visible absorption spectroscopy indicate that the presence of intermediary energy levels in the band gap is favorable for the intense and broad PL emission at room temperature in disordered BZT powders. The PL behavior is probably due the existence of a charge gradient on the disordered structure, denoted by means of a charge transfer process from [TiO5]-[ZrO6] or [TiO6]-[ZrO5] clusters to [TiO6]-[ZrO6] clusters. (C) 2008 Elsevier Ltd. All rights reserved.

A heuristic approach for accessing and employing the infrared behavior of Yang-Mills correlation functions

This work analyses a hypothetically improved perturbative approach taking a dressed massive-like gluon propagator and an effective coupling into account. As an early step, corrections were calculated to the ghost and gluon propagators, and the ghost-gluon vertex in the Landau gauge, pure SU(3) Yang-Mills theory. Results were satisfactorily compared with lattice data. © 2013 American Institute of Physics.