Paderborn University

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License. QUANTUM ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively parallel architectures, and a great effort being devoted to user friendliness. QUANTUM ESPRESSO is evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.

Quantum EXPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum EXPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

We outline details about an extension of the tight-binding (TB) approach to improve total energies, forces, and transferability. The method is based on a second-order expansion of the Kohn-Sham total energy in density-functional theory (DFT) with respect to charge density fluctuations. The zeroth order approach is equivalent to a common standard non-self-consistent (TB) scheme, while at second order a transparent, parameter-free, and readily calculable expression for generalized Hamiltonian matrix elements may be derived. These are modified by a self-consistent redistribution of Mulliken charges (SCC). Besides the usual ``band structure'' and short-range repulsive terms the final approximate Kohn-Sham energy additionally includes a Coulomb interaction between charge fluctuations. At large distances this accounts for long-range electrostatic forces between two point charges and approximately includes self-interaction contributions of a given atom if the charges are located at one and the same atom. We apply the new SCC scheme to problems where deficiencies within the non-SCC standard TB approach become obvious. We thus considerably improve transferability.

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the-art ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post-Hartree-Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension.

First-principles calculations have evolved from mere aids in explaining and supporting experiments to powerful tools for predicting new materials and their properties. In the first part of this review we describe the state-of-the-art computational methodology for calculating the structure and energetics of point defects and impurities in semiconductors. We will pay particular attention to computational aspects which are unique to defects or impurities, such as how to deal with charge states and how to describe and interpret transition levels. In the second part of the review we will illustrate these capabilities with examples for defects and impurities in nitride semiconductors. Point defects have traditionally been considered to play a major role in wide-band-gap semiconductors, and first-principles calculations have been particularly helpful in elucidating the issues. Specifically, calculations have shown that the unintentional n-type conductivity that has often been observed in as-grown GaN cannot be attributed to nitrogen vacancies, but is due to unintentional incorporation of donor impurities. Native point defects may play a role in compensation and in phenomena such as the yellow luminescence, which can be attributed to gallium vacancies. In the section on impurities, specific attention will be focused on dopants. Oxygen, which is commonly present as a contaminant, is a shallow donor in GaN but becomes a deep level in AlGaN due to a DX transition. Magnesium is almost universally used as the p-type dopant, but hole concentrations are still limited. Reasons for this behavior are discussed, and alternative acceptors are examined. Hydrogen plays an important role in p-type GaN, and the mechanisms that underlie its behavior are explained. Incorporating hydrogen along with acceptors is an example of codoping; a critical discussion of codoping is presented. Most of the information available to date for defects and impurities in nitrides has been generated for GaN, but we will also discuss AlN and InN where appropriate. We conclude by summarizing the main points and looking towards the future.

The information-centric networking (ICN) concept is a significant common approach of several future Internet research activities. The approach leverages in-network caching, multiparty communication through replication, and interaction models decoupling senders and receivers. The goal is to provide a network infrastructure service that is better suited to today¿s use (in particular. content distribution and mobility) and more resilient to disruptions and failures. The ICN approach is being explored by a number of research projects. We compare and discuss design choices and features of proposed ICN architectures, focusing on the following main components: named data objects, naming and security, API, routing and transport, and caching. We also discuss the advantages of the ICN approach in general.

In this article, we provide a comprehensive introduction to knowledge graphs, which have recently garnered significant attention from both industry and academia in scenarios that require exploiting diverse, dynamic, large-scale collections of data. After some opening remarks, we motivate and contrast various graph-based data models, as well as languages used to query and validate knowledge graphs. We explain how knowledge can be represented and extracted using a combination of deductive and inductive techniques. We conclude with high-level future research directions for knowledge graphs.

Abstract The notion of uncertainty is of major importance in machine learning and constitutes a key element of machine learning methodology. In line with the statistical tradition, uncertainty has long been perceived as almost synonymous with standard probability and probabilistic predictions. Yet, due to the steadily increasing relevance of machine learning for practical applications and related issues such as safety requirements, new problems and challenges have recently been identified by machine learning scholars, and these problems may call for new methodological developments. In particular, this includes the importance of distinguishing between (at least) two different types of uncertainty, often referred to as aleatoric and epistemic . In this paper, we provide an introduction to the topic of uncertainty in machine learning as well as an overview of attempts so far at handling uncertainty in general and formalizing this distinction in particular.

Abstract Benefitting from the flexibility in engineering their optical response, metamaterials have been used to achieve control over the propagation of light to an unprecedented level, leading to highly unconventional and versatile optical functionalities compared with their natural counterparts. Recently, the emerging field of metasurfaces, which consist of a monolayer of photonic artificial atoms, has offered attractive functionalities for shaping wave fronts of light by introducing an abrupt interfacial phase discontinuity. Here we realize three-dimensional holography by using metasurfaces made of subwavelength metallic nanorods with spatially varying orientations. The phase discontinuity takes place when the helicity of incident circularly polarized light is reversed. As the phase can be continuously controlled in each subwavelength unit cell by the rod orientation, metasurfaces represent a new route towards high-resolution on-axis three-dimensional holograms with a wide field of view. In addition, the undesired effect of multiple diffraction orders usually accompanying holography is eliminated.

Simply reacting Zn(NO3)2·6H2O with an excess of 2-methylimidazole in methanol at room temperature yields well-shaped nanocrystals of ZIF-8 with a narrow size distribution. The rapid growth has been monitored by time-resolved static light scattering. Nanoscale ZIF-8 powder is microporous and thermally stable up to ca. 200 °C.

Surface topography and refractive index profile dictate the deterministic functionality of a lens. The polarity of most lenses reported so far, that is, either positive (convex) or negative (concave), depends on the curvatures of the interfaces. Here we experimentally demonstrate a counter-intuitive dual-polarity flat lens based on helicity-dependent phase discontinuities for circularly polarized light. Specifically, by controlling the helicity of the input light, the positive and negative polarity are interchangeable in one identical flat lens. Helicity-controllable real and virtual focal planes, as well as magnified and demagnified imaging, are observed on the same plasmonic lens at visible and near-infrared wavelengths. The plasmonic metalens with dual polarity may empower advanced research and applications in helicity-dependent focusing and imaging devices, angular-momentum-based quantum information processing and integrated nano-optoelectronics. The wide range of properties encountered in metamaterials make them promising for numerous optical applications. Chenet al. build a plasmonic flat metamaterial lens with an abrupt phase change that functions as a convex lens for one handedness of light and a concave lens for the other.

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). Quantum ESPRESSO stands for "opEn Source Package for Research in Electronic Structure, Simulation, and Optimization". It is freely available to researchers around the world under the terms of the GNU General Public License. Quantum ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively-parallel architectures, and a great effort being devoted to user friendliness. Quantum ESPRESSO is evolving towards a distribution of independent and inter-operable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.

This paper presents a benchmark data set for condition monitoring of rolling bearings in combination with an extensive description of the corresponding bearing damage, the data set generation by experiments and results of data-driven classifications used as a diagnostic method. The diagnostic method uses the motor current signal of an electromechanical drive system for bearing diagnostic. The advantage of this approach in general is that no additional sensors are required, as current measurements can be performed in existing frequency inverters. This will help to reduce the cost of future condition monitoring systems. A particular novelty of the present approach is the monitoring of damage in external bearings which are installed in the drive system but outside the electric motor. Nevertheless, the motor current signal is used as input for the detection of the damage. Moreover, a wide distribution of bearing damage is considered for the benchmark data set. The results of the classifications show that the motor current signal can be used to identify and classify bearing damage within the drive system. However, the classification accuracy is still low compared to classifications based on vibration signals. Further, dependency on properties of those bearing damage that were used for the generation of training data are observed, because training with data of artificially generated and real bearing damages lead to different accuracies. Altogether a verified and systematically generated data set is presented and published online for further research.

Important building blocks for the synthesis of drugs or natural products are found in Mannich bases and their derivatives. Modern variants of the Mannich reaction that expand the potential of the classical intermolecular reaction significantly and enable efficient control of the regioselectivity and stereoselectivity are therefore the topic of intensive research. Intramolecular reactions, in particular as part of domino reaction sequences, often afford astoundingly simple and elegant approaches to complex target compounds.

The Chemistry Development Kit (CDK) is a freely available open-source Java library for Structural Chemo- and Bioinformatics. Its architecture and capabilities as well as the development as an open-source project by a team of international collaborators from academic and industrial institutions is described. The CDK provides methods for many common tasks in molecular informatics, including 2D and 3D rendering of chemical structures, I/O routines, SMILES parsing and generation, ring searches, isomorphism checking, structure diagram generation, etc. Application scenarios as well as access information for interested users and potential contributors are given.

During the last two decades the theory of abstract Volterra equations has under gone rapid development. To a large extent this was due to the applications of this theory to problems in mathematical ph

This paper proposes a survey and critical analysis focused on a variety of chemotaxis models in biology, namely the classical Keller–Segel model and its subsequent modifications, which, in several cases, have been developed to obtain models that prevent the non-physical blow up of solutions. The presentation is organized in three parts. The first part focuses on a survey of some sample models, namely the original model and some of its developments, such as flux limited models, or models derived according to similar concepts. The second part is devoted to the qualitative analysis of analytic problems, such as the existence of solutions, blow-up and asymptotic behavior. The third part deals with the derivation of macroscopic models from the underlying description, delivered by means of kinetic theory methods. This approach leads to the derivation of classical models as well as that of new models, which might deserve attention as far as the related analytic problems are concerned. Finally, an overview of the entire contents leads to suggestions for future research activities.

Ultrathin metasurfaces consisting of a monolayer of subwavelength plasmonic resonators are capable of generating local abrupt phase changes and can be used for controlling the wavefront of electromagnetic waves. The phase change occurs for transmitted or reflected wave components whose polarization is orthogonal to that of a linearly polarized (LP) incident wave. As the phase shift relies on the resonant features of the plasmonic structures, it is in general wavelength-dependent. Here, we investigate the interaction of circularly polarized (CP) light at an interface composed of a dipole antenna array to create spatially varying abrupt phase discontinuities. The phase discontinuity is dispersionless, that is, it solely depends on the orientation of dipole antennas, but not their spectral response and the wavelength of incident light. By arranging the antennas in an array with a constant phase gradient along the interface, the phenomenon of broadband anomalous refraction is observed ranging from visible to near-infrared wavelengths. We further design and experimentally demonstrate an ultrathin phase gradient interface to generate a broadband optical vortex beam based on the above principle.

The present study aimed to analyse the influence of speed and power abilities in goal situations in professional football. During the second half of the season 2007/08, videos of 360 goals in the first German national league were analysed by visual inspection. For the assisting and the scoring player the situations immediately preceding the goal were evaluated. The observed actions were categorised as: no powerful action, rotation (around the body's centre-line), straight sprint, change-in-direction sprint, jump, or a combination of those categories. Two hundred and ninety-eight (83%) goals were preceded by at least one powerful action of the scoring or the assisting player. Most actions for the scoring player were straight sprints (n = 161, 45% of all analysed goals, P < 0.001) followed by jumps (n = 57, 16%), rotations and change-in-direction sprints (n = 22, 6% each). Most sprints were conducted without an opponent (n = 109, P < 0.001) and without the ball (n = 121, P < 0.001). Similarly, for the assisting player the most frequent action was a straight sprint (n = 137, P < 0.001) followed by rotations (n = 28), jumps (n = 22) and change-in-direction sprints (n = 18). The straight sprints were mostly conducted with the ball (n = 93, P = 0.003). In conclusion, straight sprinting is the most frequent action in goal situations. Power and speed abilities are important within decisive situations in professional football and, thus, should be included in fitness testing and training.

The last decade has brought explosive growth in the technology for manufac turing integrated circuits. Integrated circuits with several hundred thousand transistors are now commonplace. This manufactu