Computationally efficient implementation of hybrid functionals in SIESTA

In this work we have implemented hybrid functionals into the SIESTA code, with the main goal to implement a fast general solver within the SIESTA framework that performs efficiently and scales linearly with increasing system size. We describe the implementation of the solver and apply it to study the properties of five insulating materials; NaCl, CaF2, CeO2, TiO2 and HfO2. We show that a systematic improvement in the basic description of the properties of these materials over standard Density Functional approaches can be obtained at a reasonable additional computational cost

What Do SoTL Practitioners Need to Know about Learning?

What does someone embarking on a scholarship of teaching and learning (SoTL) project need to know about how students learn? And how can the SoTL novice reconcile their goals to improve teaching and learning with the vastness of the literature on the science of learning? In this article, we consider the complexity of this literature and its intersection with SoTL. We also review several popular books and websites that might be used by the SoTL novice as entry points for grounding their SoTL studies, informing the questions they ask and narrowing the literature they read. In these brief reviews, we offer practical tips and advice on how to use these resources effectively so that one does not have to become an expert in the science of learning to perform outstanding SoTL research

First-principles study of adsorption, diffusion, and charge stability of metal adatoms on alkali halide surfaces

In this work we have performed first-principles calculations based on the spin-polarized density-functional theory for the adsorption and diffusion of Au, Ag, and Pb atoms on NaCl(001), KCl(001), and KBr(001) surfaces. We consider also the influence of adatom charge on the adsorption and diffusion. In order to characterize the different systems we explicitly calculate charge transfer between surface and adatom and consider the relative stability of the various charge states. Our results show that in general, apart from positively charged systems, the adatoms are weakly bound to the surface via orbital polarization and ionic interactions, and relatively little charge transfer occurs. Au and Ag adatoms are highly mobile on all surfaces, although they can be pinned by removal of an electron. In contrast, Pb adatoms are fairly immobile, and their mobility increases upon charging. Analysis of the charge stability suggests that Ag offers the potential of charge controlled mobility on insulators.Peer reviewe

Modeling the momentum distributions of annihilating electron-positron pairs in solids

Measuring the Doppler broadening of the positron annihilation radiation or the angular correlation between the two annihilation gamma quanta reflects the momentum distribution of electrons seen by positrons in the material.Vacancy-type defects in solids localize positrons and the measured spectra are sensitive to the detailed chemical and geometric environments of the defects. However, the measured information is indirect and when using it in defect identification comparisons with theoretically predicted spectra is indispensable. In this article we present a computational scheme for calculating momentum distributions of electron-positron pairs annihilating in solids. Valence electron states and their interaction with ion cores are described using the all-electron projector augmented-wave method, and atomic orbitals are used to describe the core states. We apply our numerical scheme to selected systems and compare three different enhancement (electron-positron correlation) schemes previously used in the calculation of momentum distributions of annihilating electron-positron pairs within the density-functional theory. We show that the use of a state-dependent enhancement scheme leads to better results than a position-dependent enhancement factor in the case of ratios of Doppler spectra between different systems. Further, we demonstrate the applicability of our scheme for studying vacancy-type defects in metals and semiconductors. Especially we study the effect of forces due to a positron localized at a vacancy-type defect on the ionic relaxations.Comment: Submitted to Physical Review B on September 1 2005. Revised manuscript submitted on November 14 200

Pancreaticoduodenal transplantation in humans

Whole cadaveric pancreata were transplanted to the pelvic extraperitoneal location in four patients with diabetes who previously had undergone successful cadaveric renal transplantation. One graft was lost within a few hours from venous thrombosis but with patient survival. The other three are providing normal endocrine function after two and a half, 11 and 12 months. The exocrine pancreatic secretions were drained into the recipient jejunum through enteric anastomoses. Because mucosal slough of the graft and duodenum and jejunum in two patients caused a protein losing enteropathy and necessitated reoperations, we now do the pancreatic transplantation with only a blister of graft duodenum large enough for side-to-side enteroenterostomy. The spleen has been transplanted with the pancreas mainly for technical reasons, and this technique should have further trials in spite of the fact that delayed graft splenectomy became necessary in two recipients to treat graft induced hematologic complications

UBVRI photopolarimetry of the long period eclipsing AM Herculis binary V1309

We report simultaneous UBVRI photo-polarimetric observations of the long period (7.98 h) AM Her binary V1309 Ori. The length and shape of the eclipse ingress and egress varies from night to night. We suggest this is due to the variation in the brightness of the accretion stream. By comparing the phases of circular polarization zero-crossovers with previous observations, we confirm that V1309 Ori is well synchronized, and find an upper limit of 0.002 percent for the difference between the spin and orbital periods. We model the polarimetry data using a model consisting of two cyclotron emission regions at almost diametrically opposite locations, and centered at colatitude 35 (deg) and 145 (deg) on the surface of the white dwarf. We also present archive X-ray observations which show that the negatively polarised accretion region is X-ray bright.Comment: 11 pages, 12 figures (2 colour), Fig1 and Fig 4 are in lower resolution than in original paper, accepted for publication in Monthly Notices of the Royal Astronomical Societ