Materials Modelling using Density Functional Theory

Properties and Predictions

Author: Feliciano Giustino

Publisher: OUP Oxford

ISBN: 0191639427

Category: Science

Page: 304

View: 6738

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.

XAFS Techniques for Catalysts, Nanomaterials, and Surfaces

Author: Yasuhiro Iwasawa,Kiyotaka Asakura,Mizuki Tada

Publisher: Springer

ISBN: 3319438662

Category: Science

Page: 556

View: 8635

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.

Der seltsamste Mensch

Das verborgene Leben des Quantengenies Paul Dirac

Author: Graham Farmelo

Publisher: Springer-Verlag

ISBN: 366256579X

Category: Science

Page: 613

View: 7458

Der seltsamste Mensch ist der mit dem Costa-Buchpreis ausgezeichnete Bericht über Paul Dirac, den berühmten Physiker, der manchmal als der englische Einstein bezeichnet wird. Er war einer der führenden Pioniere der großen Revolution in der Wissenschaft des zwanzigsten Jahrhunderts: der Quantenmechanik. Und er war 1933 der jüngste Theoretiker, der den Nobelpreis für Physik erhalten hatte. Dirac war seltsam wortkarg, nahm alles wörtlich und seine gehemmte Art zu kommunizieren und seine mangelnde Empathiefähigkeit wurden legendär. Während seiner erfolgreichsten Schaffensperiode bestanden seine Postkarten ins Elternhaus nur aus Berichten über das Wetter. Auf der Basis zuvor nicht entdeckter Unterlagen aus dem Familienarchiv verbindet Graham Farmelo eine kenntnisreiche Schilderung der wissenschaftlichen Leistungen mit einem einfühlsamen Portrait des Individuums Paul Dirac. Er zeigt einen Menschen, der trotz extremer sozialer Gehemmtheit fähig ist zur Liebe und zu treuer Freundschaft. Der seltsamste Mensch ist eine außerordentliche menschlich berührende Story ebenso wie ein fesselnder Bericht über eine der aufregendsten Zeiten der Wissenschaftsgeschichte.

Die Katalyse

Author: Paul Sabatier

Publisher: BoD – Books on Demand

ISBN: 3846039152

Category:

Page: 256

View: 4199


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: 5384

Dieses Buch ist Teil unserer neuen Datenbank Anorganik Online. Für ein wirkliches Begreifen der Kristalle und ihrer Symmetrien. Modellbaubögen in sieben Farben (pro Kristallsystem eine Farbe) bieten die Möglichkeit, 3-dimensionale Körper, auf denen alle Symmetrieelemente eingezeichnet sind, selbst zusammenzubauen. Eine kurze Einführung, eine übersichtliche Tabelle der 32 Kristallklassen sowie ein Lernkartensystem komplettieren das Heft.

Optische Eigenschaften von Festkörpern

Author: Mark Fox

Publisher: Oldenbourg Wissenschaftsverlag

ISBN: 9783486712407

Category: Science

Page: 523

View: 7684

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

Einführung in die Festkörperphysik

Author: Konrad Kopitzki,Peter Herzog

Publisher: Springer-Verlag

ISBN: 9783835101449

Category: Science

Page: 485

View: 5774

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.

Strömungsmechanik nichtnewtonscher Fluide

Author: Gert Böhme

Publisher: Springer-Verlag

ISBN: 3322801403

Category: Science

Page: 352

View: 6761

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.

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: 2205

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.

Pflanzenbiochemie

Author: Hans-Walter Heldt

Publisher: N.A

ISBN: 9783827404923

Category: Botanical chemistry

Page: 597

View: 9624

Nunmehr liegt die 2., grA1/4ndlich A1/4berarbeitete und aktualisierte Auflage des gut eingefA1/4hrten Lehrbuches von Hans-Walter Heldt, einem der renommiertesten deutschen Pflanzenbiochemiker, vor. Der Autor spannt den Bogen von der Photosynthese A1/4ber PrimAr- und SekundArstoffwechsel sowie Phytohormone bis hin zu aktuellen Themen wie Molekulargenetik und Gentechnik. Die Pflanzenbiochemie ist auch auf vielen Feldern der angewandten Forschung von groAer Bedeutung, etwa in der Pflanzenzucht und Biotechnologie sowie der Wirkstoff-Forschung an Pflanzen. Neueste wissenschaftliche Erkenntnisse fanden Eingang in dieses Buch, und an vielen Stellen zeigt der Autor die Grenzen unseres derzeitigen Wissens auf. Kompetenz und AktualitAt, klare Darstellung und gute VerstAndlichkeit - das sind die Kennzeichen dieses Lehrbuches. Mit sorgfAltig erstellten zweifarbigen Abbildungen erfA1/4llt es einen hohen didaktischen Anspruch und reiht sich unter die besten Biochemie-LehrbA1/4cher. ((Foto wie auf 1. Auflage, liegt sicherlich in Produktion als Film)) Prof. Dr. Hans-Walter Heldt, Jahrgang 1934, leitet die Abteilung fA1/4r Biochemie der Pflanze am Albrecht-von-Haller-Institut fA1/4r Pflanzenwissenschaften der UniversitAt GAttingen. Seine Forschungsinteressen gelten dem Photosynthese-Stoffwechsel hAherer Pflanzen und dem Metabolitentransport. FA1/4r seine Arbeiten wurde er 1993 mit dem Max-Planck-Forschungspreis ausgezeichnet. Dozentenstimmen zur 1. Auflage: ”Das Buch hat den Mut, komplexe Sachverhalte einfach darzustellen und notfalls auf die letzten Feinheiten und Varianten zu verzichten. Trotzdem bleibt die Darstellung korrekt, und sie ist auf dem aktuellen Stand. Das ist genau das, was die Studenten brauchen.>Pflanzenbiochemie aus einem GuA; in der Tiefe und in der Breite mit groAem VerstAndnis fA1/4r Regulation und Funktionen in der ganzen Pflanze. Auf so etwas haben wir lange gewartet.

Modern Density Functional Theory: A Tool For Chemistry

Author: P. Politzer,Jorge M. Seminario

Publisher: Elsevier

ISBN: 9780080536705

Category: Science

Page: 404

View: 7810

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.

Introduction to materials modelling

Author: Zoe Barber

Publisher: Woodhead Pub Ltd

ISBN: N.A

Category: Computers

Page: 165

View: 7885

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.

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: 383

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.

Data mining

praktische Werkzeuge und Techniken für das maschinelle Lernen

Author: Ian H. Witten,Eibe Frank

Publisher: N.A

ISBN: 9783446215337

Category:

Page: 386

View: 9911


Quantum Theory of Real Materials

Author: James R. Chelikowsky,Steven G. Louie

Publisher: Springer Science & Business Media

ISBN: 9780792396666

Category: Science

Page: 550

View: 8486

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.

Ingenieurwerkstoffe

Einführung in ihre Eigenschaften und Anwendungen

Author: Michael F. Ashby,David R.H. Jones

Publisher: Springer-Verlag

ISBN: 3642932924

Category: Science

Page: 334

View: 4743


Variational Methods in Molecular Modeling

Author: Jianzhong Wu

Publisher: Springer

ISBN: 9811025029

Category: Technology & Engineering

Page: 324

View: 9559

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.

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: 2090

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.