Materials Modelling using Density Functional Theory

Properties and Predictions

Author: Feliciano Giustino

Publisher: OUP Oxford

ISBN: 0191639427

Category: Science

Page: 304

View: 2934

This book is an introduction to the quantum theory of materials and first-principles computational materials modelling. It explains how to use density functional theory as a practical tool for calculating the properties of materials without using any empirical parameters. The structural, mechanical, optical, electrical, and magnetic properties of materials are described within a single unified conceptual framework, rooted in the Schrödinger equation of quantum mechanics, and powered by density functional theory. This book is intended for senior undergraduate and first-year graduate students in materials science, physics, chemistry, and engineering who are approaching for the first time the study of materials at the atomic scale. The inspiring principle of the book is borrowed from one of the slogans of the Perl programming language, 'Easy things should be easy and hard things should be possible'. Following this philosophy, emphasis is placed on the unifying concepts, and on the frequent use of simple heuristic arguments to build on one's own intuition. The presentation style is somewhat cross disciplinary; an attempt is made to seamlessly combine materials science, quantum mechanics, electrodynamics, and numerical analysis, without using a compartmentalized approach. Each chapter is accompanied by an extensive set of references to the original scientific literature and by exercises where all key steps and final results are indicated in order to facilitate learning. This book can be used either as a complement to the quantum theory of materials, or as a primer in modern techniques of computational materials modelling using density functional theory.
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XAFS Techniques for Catalysts, Nanomaterials, and Surfaces

Author: Yasuhiro Iwasawa,Kiyotaka Asakura,Mizuki Tada

Publisher: Springer

ISBN: 3319438662

Category: Science

Page: 556

View: 7692

This book is a comprehensive, theoretical, practical, and thorough guide to XAFS spectroscopy. The book addresses XAFS fundamentals such as experiments, theory and data analysis, advanced XAFS methods such as operando XAFS, time-resolved XAFS, spatially resolved XAFS, total-reflection XAFS, high energy resolution XAFS, and practical applications to a variety of catalysts, nanomaterials and surfaces. This book is accessible to a broad audience in academia and industry, and will be a useful guide for researchers entering the subject and graduate students in a wide variety of disciplines.
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Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems

Author: David D. O'Regan

Publisher: Springer Science & Business Media

ISBN: 9783642232381

Category: Technology & Engineering

Page: 216

View: 4745

Density functional theory (DFT) has become the standard workhorse for quantum mechanical simulations as it offers a good compromise between accuracy and computational cost. However, there are many important systems for which DFT performs very poorly, most notably strongly-correlated materials, resulting in a significant recent growth in interest in 'beyond DFT' methods. The widely used DFT+U technique, in particular, involves the addition of explicit Coulomb repulsion terms to reproduce the physics of spatially-localised electronic subspaces. The magnitude of these corrective terms, measured by the famous Hubbard U parameter, has received much attention but less so for the projections used to delineate these subspaces. The dependence on the choice of these projections is studied in detail here and a method to overcome this ambiguity in DFT+U, by self-consistently determining the projections, is introduced. The author shows how nonorthogonal representations for electronic states may be used to construct these projections and, furthermore, how DFT+U may be implemented with a linearly increasing cost with respect to system size. The use of nonorthogonal functions in the context of electronic structure calculations is extensively discussed and clarified, with new interpretations and results, and, on this topic, this work may serve as a reference for future workers in the field.
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Die Katalyse

Author: Paul Sabatier

Publisher: BoD – Books on Demand

ISBN: 3846039152

Category:

Page: 256

View: 728

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Grundlagen der Photonik

Author: Bahaa E. A. Saleh,Malvin Carl Teich

Publisher: John Wiley & Sons

ISBN: 9783527406777

Category: Optoelectronics

Page: 1406

View: 8532

Schon die erste Auflage des englischen Lehrbuchs 'Fundamentals of Photonics' zeichnete sich durch seine ausgewogene Mischung von Theorie und Praxis aus, und deckte in detaillierter Darstellung die grundlegenden Theorien des Lichts ab. Es umfasste sowohl die Themen Strahlenoptik, Wellenoptik, elektromagnetische Optik, Photonenoptik, sowie die Wechselwirkung von Licht und Materie, als auch die Theorie der optischen Eigenschaften von Halbleitern. Die Photonik-Technologie hat eine rasante Entwicklung genommen seit der Publikation der ersten Ausgabe von 'Fundamentals of Photonics' vor 15 Jahren. Die nun vorliegende Zweite Auflage des Marksteins auf dem Gebiet der Photonik trägt mit zwei neuen und zusätzlichen Kapiteln den neuesten technologischen Fortschritten Rechnung: Photonische Kristalle sowie Ultrakurzpuls-Optik. Zudem wurden alle Kapitel gründlich überarbeitet und viele Abschnitte hinzugefügt, so z.B. über Laguerre-Gauss Strahlen, die Sellmeier-Gleichung, Photonenkristall-Wellenleiter, photonische Kristallfasern, Mikrosphären-Resonatoren, Optische Kohärenz Tomographie, Bahndrehimpuls des Photons, Bohrsche Theorie, Raman-Verstärker, rauscharme Avalanche-Photodioden, Abstimmkurven und Dispersions-Management.
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Numerische Mathematik 1

Author: A. Quarteroni,R. Sacco,F. Saleri

Publisher: Springer

ISBN: 9783540678786

Category: Mathematics

Page: 370

View: 1862

Numerische Mathematik ist ein zentrales Gebiet der Mathematik, das für vielfältige Anwendungen die Grundlage bildet und das alle Studierenden der Mathematik, Ingenieurwissenschaften, Informatik und Physik kennenlernen. Das vorliegende Lehrbuch ist eine didaktisch exzellente, besonders sorgfältig ausgearbeitete Einführung für Anfänger. Eines der Ziele dieses Buches ist es, die mathematischen Grundlagen der numerischen Methoden zu liefern, ihre grundlegenden theoretischen Eigenschaften (Stabilität, Genauigkeit, Komplexität)zu analysieren, und ihre Leistungsfähigkeit an Beispielen und Gegenbeispielen mittels MATLAB zu demonstrieren. Die besondere Sorgfalt, die den Anwendungen und betreffenden Softwareentwicklungen gewidmet wurde, macht das vorliegende Werk auch für Studenten mit abgeschlossenem Studium, Wissenschaftler und Anwender des wissenschaftlichen Rechnens in vielen Berufsfeldern zu einem unverzichtbaren Arbeitsmittel.
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Modern Density Functional Theory: A Tool For Chemistry

Author: P. Politzer,Jorge M. Seminario

Publisher: Elsevier

ISBN: 9780080536705

Category: Science

Page: 404

View: 2582

Density Functional Theory (DFT) is currently receiving a great deal of attention as chemists come to realize its important role as a tool for chemistry. This book covers the theoretical principles of DFT, and details its application to several contemporary problems. All current techniques are covered, many are critically assessed, and some proposals for the future are reviewed. The book demonstrates that DFT is a practical solution to the problems standard ab initio methods have with chemical accuracy. The book is aimed at both the theoretical chemist and the experimentalist who want to relate their experiments to the governing theory. It will prove a useful and enduring reference work.
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Computational Multiscale Modeling of Fluids and Solids

Theory and Applications

Author: Martin Oliver Steinhauser

Publisher: Springer Science & Business Media

ISBN: 3540751165

Category: Science

Page: 427

View: 1770

The idea of the book is to provide a comprehensive overview of computational physics methods and techniques, that are used for materials modeling on different length and time scales. Each chapter first provides an overview of the physical basic principles which are the basis for the numerical and mathematical modeling on the respective length-scale. The book includes the micro-scale, the meso-scale and the macro-scale. The chapters follow this classification. The book will explain in detail many tricks of the trade of some of the most important methods and techniques that are used to simulate materials on the perspective levels of spatial and temporal resolution. Case studies are occasionally included to further illustrate some methods or theoretical considerations. Example applications for all techniques are provided, some of which are from the author’s own contributions to some of the research areas. Methods are explained, if possible, on the basis of the original publications but also references to standard text books established in the various fields are mentioned.
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Optische Eigenschaften von Festkörpern

Author: Mark Fox

Publisher: Oldenbourg Wissenschaftsverlag

ISBN: 9783486712407

Category: Science

Page: 523

View: 5657

Dieses exzellente Werk fuhrt aus, in welcher Hinsicht optische Eigenschaften von Festkorpern anders sind als die von Atomen. [...] Die Ausgewogenheit von physikalischen Erklarungen und mathematischer Beschreibung ist sehr gut. DEr Text ist erganzt durch kritische Anmerkungen in den Marginalien und selbsterklarender Abbildungen. BArry R. MAsters, OPN Optics & Photonics News 2011 Fox ist es gelungen, eine gute, kompakte und anspruchsvolle Darstellung der optischen Eigenschaften von Festkorpern vorzulegen. AMerican Journal of Physics
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Introduction to materials modelling

Author: Zoe Barber

Publisher: Woodhead Pub Ltd

ISBN: N.A

Category: Computers

Page: 165

View: 5243

Introduction to materials modelling describes the use of computer simulation for the prediction and understanding of the structure and properties of materials. It has been based upon the Materials Modelling Masters course given at the Department of Materials Science and Metallurgy, University of Cambridge, UK, which is aimed particularly at graduate students with a background in any of the physical sciences.
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Einführung in die Festkörperphysik

Author: Konrad Kopitzki,Peter Herzog

Publisher: Springer-Verlag

ISBN: 9783835101449

Category: Science

Page: 485

View: 7900

Studierende der Physik, die mit den grundlegenden Gesetzmäßigkeiten und Betrachtungsweisen in der Festkörperphysik vertraut werden möchten, erhalten mit diesem Lehrbuch eine grundlegende Einführung. Die behandelten Themen werden kompakt und exakt vorgestellt.
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Halbleiterphysik

Eine Einführung:

Author: Karlheinz Seeger

Publisher: Springer-Verlag

ISBN: 3322985539

Category: Technology & Engineering

Page: 652

View: 6465

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Kristallmodelle

Symmetriemodelle der 32 Kristallklassen zum Selbstbau

Author: Rüdiger Borchardt,Siegfried Turowski

Publisher: Walter de Gruyter GmbH & Co KG

ISBN: 3486844989

Category: Science

Page: 44

View: 9063

32 Modellbaubögen ermöglichen, Kristalle sämtlicher Klassen selbst zusammenzubauen. Eine kurze Einführung, eine übersichtliche Tabelle der 32 Kristallklassen sowie ein Lernkartensystem komplettieren das Heft. "Kristallmodelle" ist im Set mit weiteren Titeln zum Sonderpreis erhältlich (s. S. 28f.)
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Strömungsmechanik nichtnewtonscher Fluide

Author: Gert Böhme

Publisher: Springer-Verlag

ISBN: 3322801403

Category: Science

Page: 352

View: 9504

Die Grundlagen und Methoden, die zur theoretischen Modellierung und zur Analyse von Strömungsvorgängen mit nicht-newtonschen Fluiden erforderlich sind, werden in diesem Lehrbuch vorgestellt. Zunächst werden die kinematischen, die kontinuumsmechanischen und die stofflichen Grundlagen ausführlich erläutert. Die Anwendung des Basiswissens erfolgt exemplarisch anhand ausgewählter Strömungsvorgänge, die maßgeblich von den nichtlinearen Fließeigenschaften, von den Normalspannungsdifferenzen oder vom Gedächtnis der Flüssigkeiten beeinflusst werden. Dabei haben sich die Inhalte, die Schwerpunkte und die Beispiele gegenüber der ersten Auflage wesentlich geändert. Erstmalig in einem deutschsprachigen Lehrbuch werden auch die Grundzüge einer numerischen Strömungssimulation unter Berücksichtigung komplexer rheologischer Stoffmodelle behandelt.
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Quantum Theory of Real Materials

Author: James R. Chelikowsky,Steven G. Louie

Publisher: Springer Science & Business Media

ISBN: 9780792396666

Category: Science

Page: 550

View: 1601

A Festschrift in honor of Professor Marvin L. Cohen This volume is a Festschrift in honor of Professor Marvin L. Cohen. The articles, contributed by leading researchers in condensed matter physics, high-light recent advances in the use of quantum theory to explain and predict properties of real materials. The invention of quantum mechanics in the 1920's provided detailed descriptions of the electronic structure of atoms. However, a similar understanding of solids has been achieved only in the past 30 years, owing to the complex electron-ion and electron electron interactions in these systems. Professor Cohen is a central figure in this achievement. His development of the pseudopotential and total energy methods provided an alternate route using computers for the exploration of solids and new materials even when they have not yet been synthesized. Professor Cohen's contributions to materials theory have been both fundamental and encompassing. The corpus of his work consists of over 500 papers and a textbook. His band structures for semiconductors are used worldwide by researchers in solid state physics and chemistry and by device engineers. Professor Cohen's own use of his theories has resulted in the determination of the electronic structure, optical properties, structural and vibrational properties, and superconducting properties of numerous condensed matter systems including semiconductors, metals, surfaces, interfaces, defects in solids, clusters, and novel materials such as the fullerides and nanotubes.
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Materials for Tomorrow

Theory, Experiments and Modelling

Author: Sibylle Gemming,Michael Schreiber,Jens-Boie Suck

Publisher: Springer Science & Business Media

ISBN: 3540479716

Category: Technology & Engineering

Page: 194

View: 6571

This book contains six chapters on central topics in materials science. Each is written by specialists and gives a state-of-art presentation of the subject for graduate students and scientists not necessarily working in that field. Computer simulations of new materials, theory and experimental work are all extensively discussed. Most of the topics discussed have a bearing on nanomaterials and nanodevices.
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Variational Methods in Molecular Modeling

Author: Jianzhong Wu

Publisher: Springer

ISBN: 9811025029

Category: Technology & Engineering

Page: 324

View: 7192

This book presents tutorial overviews for many applications of variational methods to molecular modeling. Topics discussed include the Gibbs-Bogoliubov-Feynman variational principle, square-gradient models, classical density functional theories, self-consistent-field theories, phase-field methods, Ginzburg-Landau and Helfrich-type phenomenological models, dynamical density functional theory, and variational Monte Carlo methods. Illustrative examples are given to facilitate understanding of the basic concepts and quantitative prediction of the properties and rich behavior of diverse many-body systems ranging from inhomogeneous fluids, electrolytes and ionic liquids in micropores, colloidal dispersions, liquid crystals, polymer blends, lipid membranes, microemulsions, magnetic materials and high-temperature superconductors. All chapters are written by leading experts in the field and illustrated with tutorial examples for their practical applications to specific subjects. With emphasis placed on physical understanding rather than on rigorous mathematical derivations, the content is accessible to graduate students and researchers in the broad areas of materials science and engineering, chemistry, chemical and biomolecular engineering, applied mathematics, condensed-matter physics, without specific training in theoretical physics or calculus of variations.
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Spectroscopic Properties of Inorganic and Organometallic Compounds

Techniques, Materials and Applications

Author: Jack Yarwood,Richard Douthwaite,Simon Duckett

Publisher: Royal Society of Chemistry

ISBN: 1849733953

Category: Science

Page: 334

View: 3606

Spectroscopic Properties of Inorganic and Organometallic Compounds: Techniques, Materials and Applications provides a unique source of information in an important area of chemistry. Since Volume 40 the nature and ethos of this series have been altered to reflect a change of emphasis towards 'Techniques, Materials and Applications'. Researchers will now find up-to-date critical reviews which provide in-depth analyses of the leading papers in the field, with authors commenting of the quality and value of the work in a wider context. Focus areas will include structure-function relationships, photochemistry and spectroscopy of inorganic complexes, and catalysis; materials such as ceramics, cements, pigments, glasses and corrosion products; techniques such as advanced laser spectroscopy and theoretical methods.
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Soft Computing in Textile Sciences

Author: Les M. Sztandera,Christopher Pastore

Publisher: Springer Science & Business Media

ISBN: 9783790815122

Category: Computers

Page: 172

View: 812

Textiles and computing have long been associated. High volume and low profit margins of textile products have driven the industry to invest in high technology, particularly in the area of data interpretation and analysis. Thus, it is virtually inevitable that soft computing has found a home in the textile industry. Contained in this volume are six chapters discussing various aspects of soft computing in the field of textiles and apparel.
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