Materials Modelling using Density Functional Theory

Properties and Predictions

Author: Feliciano Giustino

Publisher: OUP Oxford

ISBN: 0191639427

Category: Science

Page: 304

View: 4299

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: 7801

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.

Die Katalyse

Author: Paul Sabatier

Publisher: BoD – Books on Demand

ISBN: 3846039152


Page: 256

View: 4390


Introduction to materials modelling

Author: Zoe Barber

Publisher: Woodhead Pub Ltd


Category: Computers

Page: 165

View: 8189

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.

Einführung in die Festkörperphysik

Author: Konrad Kopitzki,Peter Herzog

Publisher: Springer-Verlag

ISBN: 3662535785

Category: Science

Page: 501

View: 5113

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.

Data mining

praktische Werkzeuge und Techniken für das maschinelle Lernen

Author: Ian H. Witten,Eibe Frank

Publisher: N.A

ISBN: 9783446215337


Page: 386

View: 3519


Strömungsmechanik nichtnewtonscher Fluide

Author: Gert Böhme

Publisher: Springer-Verlag

ISBN: 3322801403

Category: Science

Page: 352

View: 6569

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.

Die Theorie Des Schalles

Author: J.W. Rayleigh

Publisher: Рипол Классик

ISBN: 5877646796

Category: History

Page: N.A

View: 1104


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: 5991

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.

Atomtheorie des Festen Zustandes (Dynamik der Kristallgitter)

Author: Max Born

Publisher: Springer-Verlag

ISBN: 3663162281

Category: Science

Page: 262

View: 489

Dieser Buchtitel ist Teil des Digitalisierungsprojekts Springer Book Archives mit Publikationen, die seit den Anfängen des Verlags von 1842 erschienen sind. Der Verlag stellt mit diesem Archiv Quellen für die historische wie auch die disziplingeschichtliche Forschung zur Verfügung, die jeweils im historischen Kontext betrachtet werden müssen. Dieser Titel erschien in der Zeit vor 1945 und wird daher in seiner zeittypischen politisch-ideologischen Ausrichtung vom Verlag nicht beworben.

Variational Methods in Molecular Modeling

Author: Jianzhong Wu

Publisher: Springer

ISBN: 9811025029

Category: Technology & Engineering

Page: 324

View: 7266

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.

Modern Density Functional Theory: A Tool For Chemistry

Author: P. Politzer,Jorge M. Seminario

Publisher: Elsevier

ISBN: 9780080536705

Category: Science

Page: 404

View: 3845

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.


Author: Hans Walter Heldt,Birgit Piechulla

Publisher: Springer-Verlag

ISBN: 3662443988

Category: Science

Page: 597

View: 5488

Die „Pflanzenbiochemie" hat sich im deutschsprachigen Raum, aber auch in zahlreichen Übersetzungen als Standardlehrbuch etabliert. Birgit Piechulla, Dozentin an der Universität Rostock, zeichnet als Co-Autorin bei dieser 5. Auflage verantwortlich und hat zusammen mit Hans-Walter Heldt das Buch gründlich überarbeitet und aktualisiert. Neueste wissenschaftliche Erkenntnisse fanden Eingang in dieses Buch, die sich auch in neuen Abbildungen sowie der stark überarbeiteten Literatur widerspiegeln. Besonderen Wert legen die Autoren darauf, die offenen, zukunftsweisenden Fragen, die den derzeitigen Stand unseres Wissens markieren, aufzuzeigen. Aktualität sowie die klare und verständliche Didaktik komplexer Sachverhalte darzustellen -- das sind die Kennzeichen dieses Lehrbuches. Mit sorgfältig erstellten zweifarbigen Abbildungen erfüllt es einen hohen didaktischen Anspruch und reiht sich unter die besten Biochemie-Lehrbücher.

Multiscale Materials Modeling for Nanomechanics

Author: Christopher R. Weinberger,Garritt J. Tucker

Publisher: Springer

ISBN: 3319334808

Category: Technology & Engineering

Page: 547

View: 4540

This book presents a unique combination of chapters that together provide a practical introduction to multiscale modeling applied to nanoscale materials mechanics. The goal of this book is to present a balanced treatment of both the theory of the methodology, as well as some practical aspects of conducting the simulations and models. The first half of the book covers some fundamental modeling and simulation techniques ranging from ab-inito methods to the continuum scale. Included in this set of methods are several different concurrent multiscale methods for bridging time and length scales applicable to mechanics at the nanoscale regime. The second half of the book presents a range of case studies from a varied selection of research groups focusing either on a the application of multiscale modeling to a specific nanomaterial, or novel analysis techniques aimed at exploring nanomechanics. Readers are also directed to helpful sites and other resources throughout the book where the simulation codes and methodologies discussed herein can be accessed. Emphasis on the practicality of the detailed techniques is especially felt in the latter half of the book, which is dedicated to specific examples to study nanomechanics and multiscale materials behavior. An instructive avenue for learning how to effectively apply these simulation tools to solve nanomechanics problems is to study previous endeavors. Therefore, each chapter is written by a unique team of experts who have used multiscale materials modeling to solve a practical nanomechanics problem. These chapters provide an extensive picture of the multiscale materials landscape from problem statement through the final results and outlook, providing readers with a roadmap for incorporating these techniques into their own research.

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: 7091

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.

Quantum Theory of Real Materials

Author: James R. Chelikowsky,Steven G. Louie

Publisher: Springer Science & Business Media

ISBN: 9780792396666

Category: Science

Page: 550

View: 3954

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.