I. Electronic processes in α-sulfur. II. Polaron motion in a D.C. electric field

Part I: The mobilities of photo-generated electrons and holes in orthorhombic sulfur are determined by drift mobility techniques. At room temperature electron mobilities between 0.4 cm²/V-sec and 4.8 cm²/V-sec and hole mobilities of about 5.0 cm²/V-sec are reported. The temperature dependence of the electron mobility is attributed to a level of traps whose effective depth is about 0.12 eV. This value is further supported by both the voltage dependence of the space-charge-limited, D.C. photocurrents and the photocurrent versus photon energy measurements.

As the field is increased from 10 kV/cm to 30 kV/cm a second mechanism for electron transport becomes appreciable and eventually dominates. Evidence that this is due to impurity band conduction at an appreciably lower mobility (4.10^-4 cm²/V-sec) is presented. No low mobility hole current could be detected. When fields exceeding 30 kV/cm for electron transport and 35 kV/cm for hole transport are applied, avalanche phenomena are observed. The results obtained are consistent with recent energy gap studies in sulfur.

The theory of the transport of photo-generated carriers is modified to include the case of appreciable thermos-regeneration from the traps in one transit time.

Part II: An explicit formula for the electric field E necessary to accelerate an electron to a steady-state velocity v in a polarizable crystal at arbitrary temperature is determined via two methods utilizing Feynman Path Integrals. No approximation is made regarding the magnitude of the velocity or the strength of the field. However, the actual electron-lattice Coulombic interaction is approximated by a distribution of harmonic oscillator potentials. One may be able to find the “best possible” distribution of oscillators using a variational principle, but we have not been able to find the expected criterion. However, our result is relatively insensitive to the actual distribution of oscillators used, and our E-v relationship exhibits the physical behavior expected for the polaron. Threshold fields for ejecting the electron for the polaron state are calculated for several substances using numerical results for a simple oscillator distribution.

Part I. Approximate Hartree-Fock wavefunctions one-electron properties and electronic structure of the water molecule. Part II. Perturbation-variational calculation of the nuclear spin-spin isotope coupling constant in HD

Part I

Several approximate Hartree-Fock SCF wavefunctions for the ground electronic state of the water molecule have been obtained using an increasing number of multicenter s, p, and d Slater-type atomic orbitals as basis sets. The predicted charge distribution has been extensively tested at each stage by calculating the electric dipole moment, molecular quadrupole moment, diamagnetic shielding, Hellmann-Feynman forces, and electric field gradients at both the hydrogen and the oxygen nuclei. It was found that a carefully optimized minimal basis set suffices to describe the electronic charge distribution adequately except in the vicinity of the oxygen nucleus. Our calculations indicate, for example, that the correct prediction of the field gradient at this nucleus requires a more flexible linear combination of p-orbitals centered on this nucleus than that in the minimal basis set. Theoretical values for the molecular octopole moment components are also reported.

Part II

The perturbation-variational theory of R. M. Pitzer for nuclear spin-spin coupling constants is applied to the HD molecule. The zero-order molecular orbital is described in terms of a single 1s Slater-type basis function centered on each nucleus. The first-order molecular orbital is expressed in terms of these two functions plus one singular basis function each of the types e^-r/r and e^-r ln r centered on one of the nuclei. The new kinds of molecular integrals were evaluated to high accuracy using numerical and analytical means. The value of the HD spin-spin coupling constant calculated with this near-minimal set of basis functions is J_HD = +96.6 cps. This represents an improvement over the previous calculated value of +120 cps obtained without using the logarithmic basis function but is still considerably off in magnitude compared with the experimental measurement of J_HD = +43 0 ± 0.5 cps.

Helmholtz Fermi surface harmonics: an efficient approach for treating anisotropic problems involving Fermi surface integrals

We present a new efficient numerical approach for representing anisotropic physical quantities and/or matrix elements defined on the Fermi surface (FS) of metallic materials. The method introduces a set of numerically calculated generalized orthonormal functions which are the solutions of the Helmholtz equation defined on the FS. Noteworthy, many properties of our proposed basis set are also shared by the FS harmonics introduced by Philip B Allen (1976 Phys. Rev. B 13 1416), proposed to be constructed as polynomials of the cartesian components of the electronic velocity. The main motivation of both approaches is identical, to handle anisotropic problems efficiently. However, in our approach the basis set is defined as the eigenfunctions of a differential operator and several desirable properties are introduced by construction. The method is demonstrated to be very robust in handling problems with any crystal structure or topology of the FS, and the periodicity of the reciprocal space is treated as a boundary condition for our Helmholtz equation. We illustrate the method by analysing the free-electron-like lithium (Li), sodium (Na), copper (Cu), lead (Pb), tungsten (W) and magnesium diboride (MgB2)

Exact quantum master equation via the calculus on path integrals

An exact quantum master equation formalism is constructed for the efficient evaluation of quantum non-Markovian dissipation beyond the weak system-bath interaction regime in the presence of time-dependent external field. A novel truncation scheme is further proposed and compared with other approaches to close the resulting hierarchically coupled equations of motion. The interplay between system-bath interaction strength, non-Markovian property, and required level of hierarchy is also demonstrated with the aid of simple spin-boson systems. (C) 2005 American Institute of Physics.

Erratum: Generalized Smarr relation for Kerr-AdS black holes from improved surface integrals (Physical Review D (2005) 71 (044016)

SCOPUS: er.j

Ixaru's Extended Frequency Dependent Quadrature Rules for Slater Integrals: Parallel Computation Issues

We describe recent progress of an ongoing research programme aimed at producing computational science software that can exploit high performance architectures in the atomic physics application domain. We examine the computational bottleneck of matrix construction in a suite of two-dimensional R-matrix propagation programs, 2DRMP, that are aimed at creating virtual electron collision experiments on HPC architectures. We build on Ixaru's extended frequency dependent quadrature rules (EFDQR) for Slater integrals and examine the challenge of constructing Hamiltonian matrices in parallel across an m-processor compute node in a block cyclic distribution for subsequent diagonalization by ScaLAPACK.

Boundary value problems for analytic functions in the class of Cauchy-type integrals with density in

We study the Riemann boundary value problem , for analytic functions in the class of analytic functions represented by the Cauchy-type integrals with density in the spaces with variable exponent. We consider both the case when the coefficient is piecewise continuous and it may be of a more general nature, admitting its oscillation. The explicit formulas for solutions in the variable exponent setting are given. The related singular integral equations in the same setting are also investigated. As an application there is derived some extension of the Szegö-Helson theorem to the case of variable exponents.

New conserved vorticity integrals for moving surfaces in multi-dimensional fluid flow

For inviscid fluid flow in any n-dimensional Riemannian manifold, new conserved vorticity integrals generalizing helicity, enstrophy, and entropy circulation are derived for lower-dimensional surfaces that move along fluid streamlines. Conditions are determined for which the integrals yield constants of motion for the fluid. In the case when an inviscid fluid is isentropic, these new constants of motion generalize Kelvin’s circulation theorem from closed loops to closed surfaces of any dimension.

Els Mòduls integrals d'aprenentatge (MIAPS)

El pressupòsit bàsic d'aquesta experiència és que el nou model d'Espai Europeu d’Educació Superior pretén un major equilibri entre l'aprenentatge de l'alumnat i l'ensenyament del professor, fent més èmfasi en el primer. En aquest context, hem desenvolupat una eina que denominem "mòduls integrals d’aprenentatge (MIAPS)". L'experiència s'ha desenvolupat en els estudis de criminologia que, com bé es sap, va néixer en la cruïlla entre el model actual i el model de Bolonya, d'imminent implantació. Atès que no tenia sentit implantar un estudi sobre la base d'un model que ja estava condemnat a desaparèixer, centrat fonamentalment en l'ensenyament d'un temari, i en el qual el crèdit es corresponia amb 10 hores de classe; vàrem adoptar per un sistema més pròxim al nou model, basat en les hores del treball de l'alumne (1 cr = 25h). En aquest context, varem considerar que el 50% de les hores de treball de l'alumne haurien de correspondre's amb hores de contacte amb el professor, de les quals, almenys el 30% haurien de ser sessions presencials i la resta de tutories. L'altre 50% haurien de correspondre a hores de treball autònom. És precisament dintre d'aquestes hores de treball autònom que desenvolupem els MIAPS. Amb la finalitat d'homogeneïtzar l'estudi, es va establir que cada MIAP hauria de comportar unes 6 hores de treball de l'alumne. Els MIAPS són concebuts com a espais que combinen informació i activitat. Des d'aquest punt de vista, cada MIAP integra una unitat temàtica. En ella es recull la informació bàsica del tema i conté els vincles necessaris per a fitar adequadament el tema. Però addicionalment, el MIAP incorpora una sèrie d'activitats que es consideren necessàries i adequades per a aconseguir els coneixements i desenvolupar les competències vinculades al MIAP. Així, per exemple, si es pretén que una persona conegui els plantejaments d'una determinada teoria criminològica, el MIAP, a més de recollir la informació bàsica, relaciona, mitjançant vincles, altra informació que serveix per a contextualitzar el tema i ampliar i aprofundir la informació. Però el MIAP no es limita a un document que només proporciona informació, sinó que és també un document d'activitats. Si entre les competències relacionades està el treball en grup i l'anàlisi i resolució de problemes; el MIAP hauria d’incorporar, per exemple, un cas pràctic que han de treballar en grups i resoldre els problemes plantejats. El MIAP permet incorporar exercicis d'avaluació o autoavaluació. Els MIAPS estan pensats com a eines (documents interactius) que permeten treballar i desenvolupar aquelles temàtiques o aspectes que, en principi, no són objecte de classes presencials. Deixant les sessions presencials per fer coses diferents a repetir “allò que el professor sap”, i que generalment es pot trobar escrit. Des d'aquest punt de vista, els MIAPS són documents "complexos", en el sentit que incorporen una sèrie de recursos que van des de la informació a activitats d'avaluació o autoavaluació, passant per activitats de recerca, treballs en grups, elaboració de mapes conceptuals, etc. Així mateix, els MIAPS incorporen mecanismes que serveixen per a fer el seguiment de l'alumnat en el seu procés d'aprenentatge. Un aspecte important que vull ressaltar és que, entre els exercicis que l’alumnat pot desenvolupar, està la possibilitat fer les aportacions als MIAPS, a partir del seu procés d'aprenentatge. Aquesta eina es combina perfectament amb una avaluació continuada i amb metodologies com el portafolio o l'e-portafolio. Cal advertir que els MIAPS no tenen relació amb el tradicional "apunts" de classe o amb una recopilació de materials de lectura, sinó que constituïxen uns veritables documents de treball. El suport dels MIAPS és virtual i l’alumnat accedeix de forma restringida mitjançant la seva clau