Self-interaction in Green's-function theory of the hydrogen atom

Atomic hydrogen provides a unique test case for computational electronic structure methods, since its electronic excitation energies are known analytically. With only one electron, hydrogen contains no electronic correlation and is therefore particularly susceptible to spurious self-interaction errors introduced by certain computational methods. In this paper we focus on many-body perturbation-theory (MBPT) in Hedin's GW approximation. While the Hartree-Fock and the exact MBPT self-energy are free of self-interaction, the correlation part of the GW self-energy does not have this property. Here we use atomic hydrogen as a benchmark system for GW and show that the self-interaction part of the GW self-energy, while non-zero, is small. The effect of calculating the GW self-energy from exact wavefunctions and eigenvalues, as distinct from those from the local-density approximation, is also illuminating

Using Blogs to Foster Inquiry, Collaboration, and Feedback in Pre-Service Teacher Education

This chapter presents a critical case study on the use of information technology in a pre-service teacher education program. The authors integrated Weblogs (blogs) into two constructivist-oriented teacher preparation courses with the goal of helping students learn to think like a teacher through enhanced inquiry, collaboration, and feedback. The authors found that, through the use of blogs, pre-service teaching candidates grew in their abilities to reflect on their own teaching and to provide constructive comments to peers. The authors’ experience also indicated that while instructor and peer feedback via blogs was valuable, it functioned best when paired with face-to-face meetings between the instructors and students. They discussed design principles for combining online and face-to-face environments and offer possibilities for the expanded use of blogs in pre-service teacher education

Weekly periodicities of Aerosol Optical Thickness over Central Europe ? evidence of an anthropogenic direct aerosol effect

International audienceStatistical analyses of data from ground-based sun photometer stations in Central Europe are presented. All stations are part of the Aerosol Robotic Network (AERONET), and only data of the highest data quality level 2.0 has been applied. The averages by weekday of Aerosol Optical Thickness (AOT) at a wavelength of 440 nm of 12 of the 14 stations in the investigation area show a weekly periodicity with lowest values on Sunday and Monday, but greatest values from Wednesday until Saturday, that is significant at least on a 90% level. The stations in Germany and in Greater Paris show weekly cycles with ranges of about 20% on average. In Northern Italy and Switzerland this range is about 10% on average. By applying several checks, we exclude that the weekly cycles were caused by a maintenance effect or by different retrieval conditions as a consequence of a weekly cycle in cloud cover. The corresponding weekly cycle of anthropogenic gaseous and particulate emissions leads us to the conclusion of the anthropogenic origin of the weekly AOT cycle. Since these AOT patterns are derived from the reduction of the direct sun radiation by the columnar atmospheric aerosol, this result represents strong evidence for an anthropogenic direct aerosol effect on shortwave radiation. Furthermore, this study makes a first contribution to the understanding and explanation of recently observed weekly periodicities in meteorological variables as temperature in Germany

Bond Breaking and Bond Formation: How Electron Correlation is Captured in Many-Body Perturbation Theory and Density-Functional Theory

For the paradigmatic case of H2-dissociation we compare state-of-the-art many-body perturbation theory (MBPT) in the GW approximation and density-functional theory (DFT) in the exact-exchange plus random-phase approximation for the correlation energy (EX+cRPA). For an unbiased comparison and to prevent spurious starting point effects both approaches are iterated to full self-consistency (i.e. sc-RPA and sc-GW). The exchange-correlation diagrams in both approaches are topologically identical, but in sc-RPA they are evaluated with non-interacting and in sc-GW with interacting Green functions. This has a profound consequence for the dissociation region, where sc-RPA is superior to sc-GW. We argue that for a given diagrammatic expansion, the DFT framework outperforms the many-body framework when it comes to bond-breaking. We attribute this to the difference in the correlation energy rather than the treatment of the kinetic energy.Comment: 6 pages, 4 figure

Vertex corrections in localized and extended systems

Within many-body perturbation theory we apply vertex corrections to various closed-shell atoms and to jellium, using a local approximation for the vertex consistent with starting the many-body perturbation theory from a DFT-LDA Green's function. The vertex appears in two places -- in the screened Coulomb interaction, W, and in the self-energy, \Sigma -- and we obtain a systematic discrimination of these two effects by turning the vertex in \Sigma on and off. We also make comparisons to standard GW results within the usual random-phase approximation (RPA), which omits the vertex from both. When a vertex is included for closed-shell atoms, both ground-state and excited-state properties demonstrate only limited improvements over standard GW. For jellium we observe marked improvement in the quasiparticle band width when the vertex is included only in W, whereas turning on the vertex in \Sigma leads to an unphysical quasiparticle dispersion and work function. A simple analysis suggests why implementation of the vertex only in W is a valid way to improve quasiparticle energy calculations, while the vertex in \Sigma is unphysical, and points the way to development of improved vertices for ab initio electronic structure calculations.Comment: 8 Pages, 6 Figures. Updated with quasiparticle neon results, extended conclusions and references section. Minor changes: Updated references, minor improvement

GaN/AlN Quantum Dots for Single Qubit Emitters

We study theoretically the electronic properties of $c$-plane GaN/AlN quantum dots (QDs) with focus on their potential as sources of single polarized photons for future quantum communication systems. Within the framework of eight-band k.p theory we calculate the optical interband transitions of the QDs and their polarization properties. We show that an anisotropy of the QD confinement potential in the basal plane (e.g. QD elongation or strain anisotropy) leads to a pronounced linear polarization of the ground state and excited state transitions. An externally applied uniaxial stress can be used to either induce a linear polarization of the ground-state transition for emission of single polarized photons or even to compensate the polarization induced by the structural elongation.Comment: 6 pages, 9 figures. Accepted at Journal of Physics: Condensed Matte

New Perspective on Formation Energies and Energy Levels of Point Defects in Nonmetals

We propose a powerful scheme to accurately determine the formation energy and thermodynamic charge transition levels of point defects in nonmetals. Previously unknown correlations between defect properties and the valence-band width of the defect-free host material are identified allowing for a determination of the former via an accurate knowledge of the latter. These correlations are identified through a series of hybrid density-functional theory computations and an unbiased exploration of the parameter space that defines the Hyde-Scuseria-Ernzerhof family of hybrid functionals. The applicability of this paradigm is demonstrated for point defects in Si, Ge, ZnO, and ZrO2

A Benchmark of GW Methods for Azabenzenes: Is the GW Approximation Good Enough?

Many-body perturbation theory in the GW approximation is a useful method for describing electronic properties associated with charged excitations. A hierarchy of GW methods exists, starting from non-self-consistent G0W0, through partial self-consistency in the eigenvalues (ev-scGW) and in the Green function (scGW0), to fully self-consistent GW (scGW). Here, we assess the performance of these methods for benzene, pyridine, and the diazines. The quasiparticle spectra are compared to photoemission spectroscopy (PES) experiments with respect to all measured particle removal energies and the ordering of the frontier orbitals. We find that the accuracy of the calculated spectra does not match the expectations based on their level of self-consistency. In particular, for certain starting points G0W0 and scGW0 provide spectra in better agreement with the PES than scGW

How Tribo-Oxidation Alters the Tribological Properties of Copper and Its Oxides

Tribochemical reactions in many applications determine the performance and lifetime of individual parts or entire engineering systems. The underlying processes are however not yet fully understood. Here, the tribological properties of copper and its oxides are investigated under mild tribological loading and for dry sliding. The oxides represent the late stages of a copper–sapphire tribo‐contact, once the whole copper surface is covered with an oxide. For this purpose, high‐purity copper, thermally‐oxidized and sintered Cu$_{2}$O and CuO samples are tribologically loaded and eventually formed wear particles analyzed. The tribological behavior of the oxides is found to be beneficial for a reduction of the coefficient of friction (COF), mainly due to an increase in hardness. The results reveal tribochemical reactions when copper oxides are present, irrespective of whether they form during sliding or are existent from the beginning. Most strikingly, a reduction of copper oxide to metallic copper is observed in X‐ray photoelectron spectroscopy measurements. A more accurate understanding of tribo‐oxidation will allow for manufacturing well‐defined surfaces with enhanced tribological properties. This paves the way for extending the lifetime of contacts evincing tribo‐oxidation