Kinetic Energy Density Study of Some Representative Semilocal Kinetic Energy Functionals

There is a number of explicit kinetic energy density functionals for non-interacting electron systems that are obtained in terms of the electron density and its derivatives. These semilocal functionals have been widely used in the literature. In this work we present a comparative study of the kinetic energy density of these semilocal functionals, stressing the importance of the local behavior to assess the quality of the functionals. We propose a quality factor that measures the local differences between the usual orbital-based kinetic energy density distributions and the approximated ones, allowing to ensure if the good results obtained for the total kinetic energies with these semilocal functionals are due to their correct local performance or to error cancellations. We have also included contributions coming from the laplacian of the electron density to work with an infinite set of kinetic energy densities. For all the functionals but one we have found that their success in the evaluation of the total kinetic energy are due to global error cancellations, whereas the local behavior of their kinetic energy density becomes worse than that corresponding to the Thomas-Fermi functional.Comment: 12 pages, 3 figure

A quantum mechanical model of the upper bounds of the cascading contribution to the second hyperpolarizability

Microscopic cascading of second-order nonlinearities between two molecules has been proposed to yield an enhanced third-order molecular nonlinear-optical response. In this contribution, we investigate the two-molecule cascaded second hyperpolarizability and show that it will never exceed the fundamental limit of a single molecule with the same number of electrons as the two-molecule system. We show the apparent divergence behavior of the cascading contribution to the second hyperpolarizability vanishes when properly taking into account the intermolecular interactions. Although cascading can never lead to a larger nonlinear-optical response than a single molecule, it provides alternative molecular design configurations for creating materials with large third-order susceptibilities that may be difficult to design into a single molecule.Comment: 13 pages, 9 figures, 1 tabl

Study of Small-Scale Anisotropy of Ultrahigh Energy Cosmic Rays Observed in Stereo by HiRes

The High Resolution Fly's Eye (HiRes) experiment is an air fluorescence detector which, operating in stereo mode, has a typical angular resolution of 0.6 degrees and is sensitive to cosmic rays with energies above 10^18 eV. HiRes is thus an excellent instrument for the study of the arrival directions of ultrahigh energy cosmic rays. We present the results of a search for anisotropies in the distribution of arrival directions on small scales (<5 degrees) and at the highest energies (>10^19 eV). The search is based on data recorded between 1999 December and 2004 January, with a total of 271 events above 10^19 eV. No small-scale anisotropy is found, and the strongest clustering found in the HiRes stereo data is consistent at the 52% level with the null hypothesis of isotropically distributed arrival directions.Comment: 4 pages, 3 figures. Matches accepted ApJL versio

Preparing potential teachers for the transition from employment to teacher training: an evaluative case study of a Maths Enhancement Course

In response to a UK government drive to improve maths teaching in schools, the South West London Maths Enhancement Course (MEC) has been set up though collaboration between three Higher Education institutions (HEIs) to provide an efficient route for non maths graduates in employment to upgrade their subject knowledge and give a smooth transition into teacher training (PGCE). An evaluation of the scheme, measured against Teacher Development Agency (TDA) objectives and success criteria agreed by university staff, involved thematic analysis of focus group discussions and interviews with students and staff during both the MEC and PGCE courses. This has revealed a high level of satisfaction and success related to a number of underlying issues, particularly around student recruitment, curriculum design, peer support and staff collaboration. The model offers an example of practice transferable to a range of programmes aimed at supporting students in the transition between levels and institutions

Thermal-Shock Resistance and Fracture-Strength Behavior of Two Tool Carbides

Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/66260/1/j.1151-2916.1976.tb09415.x.pd

Electro-Mechanical Fredericks Effects in Nematic Gels

The solid nematic equivalent of the Fredericks transition is found to depend on a critical field rather than a critical voltage as in the classical case. This arises because director anchoring is principally to the solid rubbery matrix of the nematic gel rather than to the sample surfaces. Moreover, above the threshold field, we find a competition between quartic (soft) and conventional harmonic elasticity which dictates the director response. By including a small degree of initial director misorientation, the calculated field variation of optical anisotropy agrees well with the conoscopy measurements of Chang et al (Phys.Rev.E56, 595, 1997) of the electro-optical response of nematic gels.Comment: Latex (revtex style), 5 EPS figures, submitted to PRE, corrections to discussion of fig.3, cosmetic change

Reactive atomistic simulations of Diels-Alder reactions: The importance of molecular rotations

The Diels-Alder reaction between 2,3-dibromo-1,3-butadiene and maleic anhydride has been studied by means of multisurface adiabatic reactive molecular dynamics and the PhysNet neural network architecture. This system is used as a prototype to explore the concertedness, synchronicity, and possible ways of promotion of Diels-Alder reactions. Analysis of the minimum dynamic path indicates that rotational energy is crucial (similar to 65%) to drive the system toward the transition state in addition to collision energy (similar to 20%). Comparison with the reaction of butadiene and maleic anhydride shows that the presence of bromine substituents in the diene accentuates the importance of rotational excitation to promote the reaction. At the high total energies at which reactive events are recorded, the reaction is found to be direct and mostly synchronous

Lower Bounds and Series for the Ground State Entropy of the Potts Antiferromagnet on Archimedean Lattices and their Duals

We prove a general rigorous lower bound for $W(\Lambda,q)=\exp(S_0(\Lambda,q)/k_B)$, the exponent of the ground state entropy of the $q$-state Potts antiferromagnet, on an arbitrary Archimedean lattice $\Lambda$. We calculate large-$q$ series expansions for the exact $W_r(\Lambda,q)=q^{-1}W(\Lambda,q)$ and compare these with our lower bounds on this function on the various Archimedean lattices. It is shown that the lower bounds coincide with a number of terms in the large-$q$ expansions and hence serve not just as bounds but also as very good approximations to the respective exact functions $W_r(\Lambda,q)$ for large $q$ on the various lattices $\Lambda$. Plots of $W_r(\Lambda,q)$ are given, and the general dependence on lattice coordination number is noted. Lower bounds and series are also presented for the duals of Archimedean lattices. As part of the study, the chromatic number is determined for all Archimedean lattices and their duals. Finally, we report calculations of chromatic zeros for several lattices; these provide further support for our earlier conjecture that a sufficient condition for $W_r(\Lambda,q)$ to be analytic at $1/q=0$ is that $\Lambda$ is a regular lattice.Comment: 39 pages, Revtex, 9 encapsulated postscript figures, to appear in Phys. Rev.

On the geometry of quantum indistinguishability

An algebraic approach to the study of quantum mechanics on configuration spaces with a finite fundamental group is presented. It uses, in an essential way, the Gelfand-Naimark and Serre-Swan equivalences and thus allows one to represent geometric properties of such systems in algebraic terms. As an application, the problem of quantum indistinguishability is reformulated in the light of the proposed approach. Previous attempts aiming at a proof of the spin-statistics theorem in non-relativistic quantum mechanics are explicitly recast in the global language inherent to the presented techniques. This leads to a critical discussion of single-valuedness of wave functions for systems of indistinguishable particles. Potential applications of the methods presented in this paper to problems related to quantization, geometric phases and phase transitions in spin systems are proposed.Comment: 24 page