On Hubbard-Stratonovich Transformations over Hyperbolic Domains

We discuss and prove validity of the Hubbard-Stratonovich (HS) identities over hyperbolic domains which are used frequently in the studies on disordered systems and random matrices. We also introduce a counterpart of the HS identity arising in disordered systems with "chiral" symmetry. Apart from this we outline a way of deriving the nonlinear $\sigma$-model from the gauge-invariant Wegner $k-$orbital model avoiding the use of the HS transformations.Comment: More accurate proofs are given; a few misprints are corrected; a misleading reference and a footnote in the end of section 2.2 are remove

Atomic spectral-product representations of molecular electronic structure: metric matrices and atomic-product composition of molecular eigenfunctions

Recent progress is reported in development of ab initio computational methods for the electronic structures of molecules employing the many-electron eigenstates of constituent atoms in spectral-product forms. The approach provides a universal atomic-product description of the electronic structure of matter as an alternative to more commonly employed valence-bond- or molecular-orbital-based representations. The Hamiltonian matrix in this representation is seen to comprise a sum over atomic energies and a pairwise sum over Coulombic interaction terms that depend only on the separations of the individual atomic pairs. Overall electron antisymmetry can be enforced by unitary transformation when appropriate, rather than as a possibly encumbering or unnecessary global constraint. The matrix representative of the antisymmetrizer in the spectral-product basis, which is equivalent to the metric matrix of the corresponding explicitly antisymmetric basis, provides the required transformation to antisymmetric or linearly independent states after Hamiltonian evaluation. Particular attention is focused in the present report on properties of the metric matrix and on the atomic-product compositions of molecular eigenstates as described in the spectral-product representations. Illustrative calculations are reported for simple but prototypically important diatomic (H_2, CH) and triatomic (H_3, CH_2) molecules employing algorithms and computer codes devised recently for this purpose. This particular implementation of the approach combines Slater-orbital-based one- and two-electron integral evaluations, valence-bond constructions of standard tableau functions and matrices, and transformations to atomic eigenstate-product representations. The calculated metric matrices and corresponding potential energy surfaces obtained in this way elucidate a number of aspects of the spectral-product development, including the nature of closure in the representation, the general redundancy or linear dependence of its explicitly antisymmetrized form, the convergence of the apparently disparate atomic-product and explicitly antisymmetrized atomic-product forms to a common invariant subspace, and the nature of a chemical bonding descriptor provided by the atomic-product compositions of molecular eigenstates. Concluding remarks indicate additional studies in progress and the prognosis for performing atomic spectral-product calculations more generally and efficiently

Forecasting the Impact on Demand Management Strategies: Results from Saturn Model Tests (Part 1)

This report provides a summary of the network modelling which has been undertaken as part of the "Transport Demand Management in Historic Cities" research project. This report describes the development of techniques which enable the strategies of the project, as described in the document "Proposed Strategy Measures - Consultation Document" to be modelled. The results presented within this report should not be taken as the final results for the project. However, the results can be read as a first round of results indicating that the model is capable of forecasting the impacts of the strategies. Furthermore, these results provide an indication of the possible impacts of the strategies and should be used as the basis of discussion with regard to the implications of introduction of such strategies and the manner in which the strategies could he combined

Wannier-based calculation of the orbital magnetization in crystals

We present a first-principles scheme that allows the orbital magnetization of a magnetic crystal to be evaluated accurately and efficiently even in the presence of complex Fermi surfaces. Starting from an initial electronic-structure calculation with a coarse ab initio k-point mesh, maximally localized Wannier functions are constructed and used to interpolate the necessary k-space quantities on a fine mesh, in parallel to a previously-developed formalism for the anomalous Hall conductivity [X.Wang, J. Yates, I. Souza, and D. Vanderbilt, Phys. Rev. B 74, 195118 (2006)]. We formulate our new approach in a manifestly gauge-invariant manner, expressing the orbital magnetization in terms of traces over matrices in Wannier space. Since only a few (e.g., of the order of 20) Wannier functions are typically needed to describe the occupied and partially occupied bands, these Wannier matrices are small, which makes the interpolation itself very efficient. The method has been used to calculate the orbital magnetization of bcc Fe, hcp Co, and fcc Ni. Unlike an approximate calculation based on integrating orbital currents inside atomic spheres, our results nicely reproduce the experimentally measured ordering of the orbital magnetization in these three materials.Comment: 13 pages, 3 figures, 4 table