Toward Improved Computational Tools for Electronic Transport Analysis and their use in the Development of Materials for Energy Applications

With the rapid rise in computational speed and capacity of massively parallel computing clusters in recent years, theoretical screening of large, previously unexplored sets of complex compounds to find materials with a given set of desired properties is quickly becoming a reality. In order to maximize the predictive ability of these large-scale computations, it is desirable to develop accurate post-processing algorithms that can efficiently manipulate electronic structure data to produce theoretical predictions of experimentally observable quantities. To address this need, the work of this dissertation has been to expand existing \textit{ab initio} methods for determining electronic properties of bulk complex structures to allow for the characterization of both n- and p-type semiconducting materials. Although previous methods have successfully characterized carrier transport in n-type materials which obey the spherical parabolic band approximation, these methods have failed for p-type materials for which band warping results in asymmetry of carrier transport. As part of this work, we develop a generic algorithm for determining the curvature of semiconductor bands near the band edge, and use the results to process band data and derive electronic properties such as effective masses, electronic conductivity, and Seebeck coefficient. To illustrate the flexibility and utility of the methods developed, we apply them to a variety of bulk systems and show how such analysis can help not only to identify potentially successful materials, but also to gain insight into the relationship between electronic structure and material properties. Specifically, we study metallic atom filled skutterudites and their electronic properties in context of thermoelectric theory and gain knowledge about a secondary electronic structure that forms a resonance lattice within the skutterudite lattice that leads to enhanced electronic conductivities. We also study a new group of potentially transparent conducting oxide spinels and quantify the improvement of electronic properties that results from enahnced valence band curvature. We also introduce the effective mass wheel, and use this technique to visualize deviation from spherical parabolicity for the valence bands of compounds of increasing levels of complexity: Si, GaAs, Cu$_2$O, and a ternary spinel oxide. Lastly, we present an extension to the work performed here through the reformulation of the effective mass problem in a more widely applicable form. We hope that this work helps to advance the ability of materials screening in identifying potentially successful materials for a variety of applications in electronic materials science and solid state energy technologies

Scalable Surface Reconstruction from Point Clouds with Extreme Scale and Density Diversity

In this paper we present a scalable approach for robustly computing a 3D surface mesh from multi-scale multi-view stereo point clouds that can handle extreme jumps of point density (in our experiments three orders of magnitude). The backbone of our approach is a combination of octree data partitioning, local Delaunay tetrahedralization and graph cut optimization. Graph cut optimization is used twice, once to extract surface hypotheses from local Delaunay tetrahedralizations and once to merge overlapping surface hypotheses even when the local tetrahedralizations do not share the same topology.This formulation allows us to obtain a constant memory consumption per sub-problem while at the same time retaining the density independent interpolation properties of the Delaunay-based optimization. On multiple public datasets, we demonstrate that our approach is highly competitive with the state-of-the-art in terms of accuracy, completeness and outlier resilience. Further, we demonstrate the multi-scale potential of our approach by processing a newly recorded dataset with 2 billion points and a point density variation of more than four orders of magnitude - requiring less than 9GB of RAM per process.Comment: This paper was accepted to the IEEE Conference on Computer Vision and Pattern Recognition (CVPR), 2017. The copyright was transfered to IEEE (ieee.org). The official version of the paper will be made available on IEEE Xplore (R) (ieeexplore.ieee.org). This version of the paper also contains the supplementary material, which will not appear IEEE Xplore (R

R&D for Future 100 kton Scale Liquid Argon Detectors

Large liquid argon (LAr) detectors, up to 100 kton scale, are presently being considered for proton decay searches and neutrino astrophysics as well as far detectors for the next generation of long baseline neutrino oscillation experiments, aiming at neutrino mass hierarchy determination and CP violation searches in the leptonic sector. These detectors rely on the possibility of maintaining large LAr masses stably at cryogenic conditions with low thermal losses and of achieving long drifts of the ionization charge, so to minimize the number of readout channels per unit volume. Many R&D initiatives are being undertaken throughout the world, following somewhat different concepts for the final detector design, but with many common basic R&D issues.Comment: Contribution to the Workshop 'European Strategy for Future Neutrino Physics', CERN, Oct. 2009, to appear in the Proceeding

A Novel Inpainting Framework for Virtual View Synthesis

Multi-view imaging has stimulated significant research to enhance the user experience of free viewpoint video, allowing interactive navigation between views and the freedom to select a desired view to watch. This usually involves transmitting both textural and depth information captured from different viewpoints to the receiver, to enable the synthesis of an arbitrary view. In rendering these virtual views, perceptual holes can appear due to certain regions, hidden in the original view by a closer object, becoming visible in the virtual view. To provide a high quality experience these holes must be filled in a visually plausible way, in a process known as inpainting. This is challenging because the missing information is generally unknown and the hole-regions can be large. Recently depth-based inpainting techniques have been proposed to address this challenge and while these generally perform better than non-depth assisted methods, they are not very robust and can produce perceptual artefacts. This thesis presents a new inpainting framework that innovatively exploits depth and textural self-similarity characteristics to construct subjectively enhanced virtual viewpoints. The framework makes three significant contributions to the field: i) the exploitation of view information to jointly inpaint textural and depth hole regions; ii) the introduction of the novel concept of self-similarity characterisation which is combined with relevant depth information; and iii) an advanced self-similarity characterising scheme that automatically determines key spatial transform parameters for effective and flexible inpainting. The presented inpainting framework has been critically analysed and shown to provide superior performance both perceptually and numerically compared to existing techniques, especially in terms of lower visual artefacts. It provides a flexible robust framework to develop new inpainting strategies for the next generation of interactive multi-view technologies

MHD Simulation of the Inner-Heliospheric Magnetic Field

Maps of the radial magnetic field at a heliocentric distance of ten solar radii are used as boundary conditions in the MHD code CRONOS to simulate a 3D inner-heliospheric solar wind emanating from the rotating Sun out to 1 AU. The input data for the magnetic field are the result of solar surface flux transport modelling using observational data of sunspot groups coupled with a current sheet source surface model. Amongst several advancements, this allows for higher angular resolution than that of comparable observational data from synoptic magnetograms. The required initial conditions for the other MHD quantities are obtained following an empirical approach using an inverse relation between flux tube expansion and radial solar wind speed. The computations are performed for representative solar minimum and maximum conditions, and the corresponding state of the solar wind up to the Earths orbit is obtained. After a successful comparison of the latter with observational data, they can be used to drive outer-heliospheric models.Comment: for associated wmv movie files accompanying Figure 7, see http://www.tp4.rub.de/~tow/max.wmv and http://www.tp4.rub.de/~tow/min.wm

Efficient and High-Quality Rendering of Higher-Order Geometric Data Representations

Computer-Aided Design (CAD) bezeichnet den Entwurf industrieller Produkte mit Hilfe von virtuellen 3D Modellen. Ein CAD-Modell besteht aus parametrischen Kurven und Flächen, in den meisten Fällen non-uniform rational B-Splines (NURBS). Diese mathematische Beschreibung wird ebenfalls zur Analyse, Optimierung und Präsentation des Modells verwendet. In jeder dieser Entwicklungsphasen wird eine unterschiedliche visuelle Darstellung benötigt, um den entsprechenden Nutzern ein geeignetes Feedback zu geben. Designer bevorzugen beispielsweise illustrative oder realistische Darstellungen, Ingenieure benötigen eine verständliche Visualisierung der Simulationsergebnisse, während eine immersive 3D Darstellung bei einer Benutzbarkeitsanalyse oder der Designauswahl hilfreich sein kann. Die interaktive Darstellung von NURBS-Modellen und -Simulationsdaten ist jedoch aufgrund des hohen Rechenaufwandes und der eingeschränkten Hardwareunterstützung eine große Herausforderung. Diese Arbeit stellt vier neuartige Verfahren vor, welche sich mit der interaktiven Darstellung von NURBS-Modellen und Simulationensdaten befassen. Die vorgestellten Algorithmen nutzen neue Fähigkeiten aktueller Grafikkarten aus, um den Stand der Technik bezüglich Qualität, Effizienz und Darstellungsgeschwindigkeit zu verbessern. Zwei dieser Verfahren befassen sich mit der direkten Darstellung der parametrischen Beschreibung ohne Approximationen oder zeitaufwändige Vorberechnungen. Die dabei vorgestellten Datenstrukturen und Algorithmen ermöglichen die effiziente Unterteilung, Klassifizierung, Tessellierung und Darstellung getrimmter NURBS-Flächen und einen interaktiven Ray-Casting-Algorithmus für die Isoflächenvisualisierung von NURBSbasierten isogeometrischen Analysen. Die weiteren zwei Verfahren beschreiben zum einen das vielseitige Konzept der programmierbaren Transparenz für illustrative und verständliche Visualisierungen tiefenkomplexer CAD-Modelle und zum anderen eine neue hybride Methode zur Reprojektion halbtransparenter und undurchsichtiger Bildinformation für die Beschleunigung der Erzeugung von stereoskopischen Bildpaaren. Die beiden letztgenannten Ansätze basieren auf rasterisierter Geometrie und sind somit ebenfalls für normale Dreiecksmodelle anwendbar, wodurch die Arbeiten auch einen wichtigen Beitrag in den Bereichen der Computergrafik und der virtuellen Realität darstellen. Die Auswertung der Arbeit wurde mit großen, realen NURBS-Datensätzen durchgeführt. Die Resultate zeigen, dass die direkte Darstellung auf Grundlage der parametrischen Beschreibung mit interaktiven Bildwiederholraten und in subpixelgenauer Qualität möglich ist. Die Einführung programmierbarer Transparenz ermöglicht zudem die Umsetzung kollaborativer 3D Interaktionstechniken für die Exploration der Modelle in virtuellenUmgebungen sowie illustrative und verständliche Visualisierungen tiefenkomplexer CAD-Modelle. Die Erzeugung stereoskopischer Bildpaare für die interaktive Visualisierung auf 3D Displays konnte beschleunigt werden. Diese messbare Verbesserung wurde zudem im Rahmen einer Nutzerstudie als wahrnehmbar und vorteilhaft befunden.In computer-aided design (CAD), industrial products are designed using a virtual 3D model. A CAD model typically consists of curves and surfaces in a parametric representation, in most cases, non-uniform rational B-splines (NURBS). The same representation is also used for the analysis, optimization and presentation of the model. In each phase of this process, different visualizations are required to provide an appropriate user feedback. Designers work with illustrative and realistic renderings, engineers need a comprehensible visualization of the simulation results, and usability studies or product presentations benefit from using a 3D display. However, the interactive visualization of NURBS models and corresponding physical simulations is a challenging task because of the computational complexity and the limited graphics hardware support. This thesis proposes four novel rendering approaches that improve the interactive visualization of CAD models and their analysis. The presented algorithms exploit latest graphics hardware capabilities to advance the state-of-the-art in terms of quality, efficiency and performance. In particular, two approaches describe the direct rendering of the parametric representation without precomputed approximations and timeconsuming pre-processing steps. New data structures and algorithms are presented for the efficient partition, classification, tessellation, and rendering of trimmed NURBS surfaces as well as the first direct isosurface ray-casting approach for NURBS-based isogeometric analysis. The other two approaches introduce the versatile concept of programmable order-independent semi-transparency for the illustrative and comprehensible visualization of depth-complex CAD models, and a novel method for the hybrid reprojection of opaque and semi-transparent image information to accelerate stereoscopic rendering. Both approaches are also applicable to standard polygonal geometry which contributes to the computer graphics and virtual reality research communities. The evaluation is based on real-world NURBS-based models and simulation data. The results show that rendering can be performed directly on the underlying parametric representation with interactive frame rates and subpixel-precise image results. The computational costs of additional visualization effects, such as semi-transparency and stereoscopic rendering, are reduced to maintain interactive frame rates. The benefit of this performance gain was confirmed by quantitative measurements and a pilot user study