Materials Modelling Using Density Functional Theory by Feliciano Giustino

Materials Modelling Using Density Functional Theory
  • Title : Materials Modelling Using Density Functional Theory
  • Author : Feliciano Giustino
  • Publisher : Oxford University Press (UK)
  • ISBN Code : 0199662444
  • Pages : 286
  • Format : Pdf - ePub
  • Language : English
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Summary:

This book is an introduction to the modern quantum theory of materials, and primarily addresses seniorundergraduate and first-year graduate students in the physical and chemical sciences, and in materials science and engineering. As advanced materials are becoming ubiquitous in every aspect of our life, the use of quantum mechanics to understand, predict, and design new materials is experiencing a fast-paced growth in academic and industrial research.Following this trend, atomistic materials modelling is becoming an important component of undergraduate science education, however there is still no book on this subject written primarily for anundergraduate readership. The book explains the fundamental ideas of density functional theory, and how this theory can be used as a powerful method for explaining and even predicting the properties of materials with stunning accuracy. 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 quantum mechanics.


Materials Modelling Using Density Functional Theory by Feliciano Giustino

Materials Modelling Using Density Functional Theory
  • Title : Materials Modelling Using Density Functional Theory
  • Author : Feliciano Giustino
  • Publisher : Oxford University Press
  • ISBN Code : 0199662436
  • Pages : 286
  • Format : Pdf - ePub
  • Language : English
  • GET EBOOK

Summary:

This book is an introduction to the modern quantum theory of materials, and primarily addresses seniorundergraduate and first-year graduate students in the physical and chemical sciences, and in materials science and engineering. As advanced materials are becoming ubiquitous in every aspect of our life, the use of quantum mechanics to understand, predict, and design new materials is experiencing a fast-paced growth in academic and industrial research.Following this trend, atomistic materials modelling is becoming an important component of undergraduate science education, however there is still no book on this subject written primarily for anundergraduate readership. The book explains the fundamental ideas of density functional theory, and how this theory can be used as a powerful method for explaining and even predicting the properties of materials with stunning accuracy. 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 quantum mechanics.


Materials Modelling using Density Functional Theory by Feliciano Giustino

Materials Modelling using Density Functional Theory
  • Title : Materials Modelling using Density Functional Theory
  • Author : Feliciano Giustino
  • Publisher : OUP Oxford
  • ISBN Code : 0191639435
  • Pages : 304
  • Format : Pdf - ePub
  • Language : English
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Summary:

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.


Density Functional Theory by David Sholl,Janice A Steckel

Density Functional Theory
  • Title : Density Functional Theory
  • Author : David Sholl,Janice A Steckel
  • Publisher : John Wiley & Sons
  • ISBN Code : 1118211049
  • Pages : 252
  • Format : Pdf - ePub
  • Language : English
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Summary:

Demonstrates how anyone in math, science, and engineering canmaster DFT calculations Density functional theory (DFT) is one of the most frequentlyused computational tools for studying and predicting the propertiesof isolated molecules, bulk solids, and material interfaces,including surfaces. Although the theoretical underpinnings of DFTare quite complicated, this book demonstrates that the basicconcepts underlying the calculations are simple enough to beunderstood by anyone with a background in chemistry, physics,engineering, or mathematics. The authors show how the widespreadavailability of powerful DFT codes makes it possible for studentsand researchers to apply this important computational technique toa broad range of fundamental and applied problems. Density Functional Theory: A Practical Introductionoffers a concise, easy-to-follow introduction to the key conceptsand practical applications of DFT, focusing on plane-wave DFT. Theauthors have many years of experience introducing DFT to studentsfrom a variety of backgrounds. The book therefore offers severalfeatures that have proven to be helpful in enabling students tomaster the subject, including: Problem sets in each chapter that give readers the opportunityto test their knowledge by performing their own calculations Worked examples that demonstrate how DFT calculations are usedto solve real-world problems Further readings listed in each chapter enabling readers toinvestigate specific topics in greater depth This text is written at a level suitable for individuals from avariety of scientific, mathematical, and engineering backgrounds.No previous experience working with DFT calculations is needed.


Density Functional Theory by Eberhard Engel,Reiner M. Dreizler

Density Functional Theory
  • Title : Density Functional Theory
  • Author : Eberhard Engel,Reiner M. Dreizler
  • Publisher : Springer Science & Business Media
  • ISBN Code : 9783642140907
  • Pages : 531
  • Format : Pdf - ePub
  • Language : English
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Summary:

Density Functional Theory (DFT) has firmly established itself as the workhorse for atomic-level simulations of condensed phases, pure or composite materials and quantum chemical systems. This work offers a rigorous and detailed introduction to the foundations of this theory, up to and including such advanced topics as orbital-dependent functionals as well as both time-dependent and relativistic DFT. Given the many ramifications of contemporary DFT, the text concentrates on the self-contained presentation of the basics of the most widely used DFT variants: this implies a thorough discussion of the corresponding existence theorems and effective single particle equations, as well as of key approximations utilized in implementations. The formal results are complemented by selected quantitative results, which primarily aim at illustrating the strengths and weaknesses of particular approaches or functionals. The structure and content of this book allow a tutorial and modular self-study approach: the reader will find that all concepts of many-body theory which are indispensable for the discussion of DFT - such as the single-particle Green's function or response functions - are introduced step by step, along with the actual DFT material. The same applies to basic notions of solid state theory, such as the Fermi surface of inhomogeneous, interacting systems. In fact, even the language of second quantization is introduced systematically in an Appendix for readers without formal training in many-body theory.


Density-Functional Theory of Atoms and Molecules by Robert G. Parr,Weitao Yang

Density-Functional Theory of Atoms and Molecules
  • Title : Density-Functional Theory of Atoms and Molecules
  • Author : Robert G. Parr,Weitao Yang
  • Publisher : OUP USA
  • ISBN Code : 0195092767
  • Pages : 333
  • Format : Pdf - ePub
  • Language : English
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Summary:

Provides an account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. This book contains a discussion of the chemical potential and its derivatives. It is intended for physicists, chemists, and advanced students in chemistry.


A Primer in Density Functional Theory by Carlos Fiolhais,Fernando Nogueira,Miguel A.L. Marques

A Primer in Density Functional Theory
  • Title : A Primer in Density Functional Theory
  • Author : Carlos Fiolhais,Fernando Nogueira,Miguel A.L. Marques
  • Publisher : Springer
  • ISBN Code : 3540370722
  • Pages : 258
  • Format : Pdf - ePub
  • Language : English
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Summary:

Density functional theory (DFT) is by now a well-established method for tackling the quantum mechanics of many-body systems. Originally applied to compute properties of atoms and simple molecules, DFT has quickly become a work horse for more complex applications in the chemical and materials sciences. The present set of lectures, spanning the whole range from basic principles to relativistic and time-dependent extensions of the theory, is the ideal introduction for graduate students or nonspecialist researchers wishing to familiarize themselves with both the basic and most advanced techniques in this field.


Electronic Structure by Richard M. Martin

Electronic Structure
  • Title : Electronic Structure
  • Author : Richard M. Martin
  • Publisher : Cambridge University Press
  • ISBN Code : 1139643657
  • Pages : N.A
  • Format : Pdf - ePub
  • Language : English
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Summary:

The study of the electronic structure of materials is at a momentous stage, with the emergence of computational methods and theoretical approaches. Many properties of materials can now be determined directly from the fundamental equations for the electrons, providing insights into critical problems in physics, chemistry, and materials science. This book provides a unified exposition of the basic theory and methods of electronic structure, together with instructive examples of practical computational methods and real-world applications. Appropriate for both graduate students and practising scientists, this book describes the approach most widely used today, density functional theory, with emphasis upon understanding the ideas, practical methods and limitations. Many references are provided to original papers, pertinent reviews, and widely available books. Included in each chapter is a short list of the most relevant references and a set of exercises that reveal salient points and challenge the reader.


Time-Dependent Density-Functional Theory by Carsten Ullrich

Time-Dependent Density-Functional Theory
  • Title : Time-Dependent Density-Functional Theory
  • Author : Carsten Ullrich
  • Publisher : Oxford University Press
  • ISBN Code : 0199563020
  • Pages : 526
  • Format : Pdf - ePub
  • Language : English
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Summary:

Time-dependent density-functional theory (TDDFT) is a quantum mechanical approach for the dynamical properties of electrons in matter. It's widely used in (bio)chemistry and physics to calculate molecular excitation energies and optical properties of materials. This is the first graduate-level text on the formal framework and applications of TDDFT.


Density Functional Theory by Daniel Glossman-Mitnik

Density Functional Theory
  • Title : Density Functional Theory
  • Author : Daniel Glossman-Mitnik
  • Publisher : BoD – Books on Demand
  • ISBN Code : 178985167X
  • Pages : 166
  • Format : Pdf - ePub
  • Language : English
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Summary:

Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and understanding the molecular and electronic structure of atoms, molecules, clusters, and solids. Its use relies not only in the ability to calculate the molecular properties of the species of interest but also provides interesting concepts that allow a better comprehension of the chemical reactivity of the studied systems. This book represents an attempt to present examples on the utility of DFT for the understanding of the chemical reactivity through descriptors that constitute the basis of the so called Conceptual DFT (sometimes also named as Chemical Reactivity Theory) as well as the application of the theory and its related computational procedures in the determination of the molecular properties of different systems of academic and industrial interest.


Computational Materials Science by Kaoru Ohno,Keivan Esfarjani,Yoshiyuki Kawazoe

Computational Materials Science
  • Title : Computational Materials Science
  • Author : Kaoru Ohno,Keivan Esfarjani,Yoshiyuki Kawazoe
  • Publisher : Springer Science & Business Media
  • ISBN Code : 9783540639619
  • Pages : 329
  • Format : Pdf - ePub
  • Language : English
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Summary:

Powerful computers now enable scientists to model the physical and chemical properties and behavior of complex materials using first principles. This book introduces dramatically new computational techniques in materials research, specifically for understanding molecular dynamics.


Computational Materials Science by June Gunn Lee

Computational Materials Science
  • Title : Computational Materials Science
  • Author : June Gunn Lee
  • Publisher : CRC Press
  • ISBN Code : 1439897360
  • Pages : 302
  • Format : Pdf - ePub
  • Language : English
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Summary:

Computational Materials Science: An Introduction covers the essentials of computational science and explains how computational tools and techniques work to help solve materials science problems. The book focuses on two levels of a materials system: the electronic structure level of nuclei and electrons and the atomistic/molecular level. It presents


Multiscale Materials Modeling for Nanomechanics by Christopher R. Weinberger,Garritt J. Tucker

Multiscale Materials Modeling for Nanomechanics
  • Title : Multiscale Materials Modeling for Nanomechanics
  • Author : Christopher R. Weinberger,Garritt J. Tucker
  • Publisher : Springer
  • ISBN Code : 3319334808
  • Pages : 547
  • Format : Pdf - ePub
  • Language : English
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Summary:

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.


Density Functional Theory in Quantum Chemistry by Takao Tsuneda

Density Functional Theory in Quantum Chemistry
  • Title : Density Functional Theory in Quantum Chemistry
  • Author : Takao Tsuneda
  • Publisher : Springer Science & Business Media
  • ISBN Code : 4431548254
  • Pages : 200
  • Format : Pdf - ePub
  • Language : English
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Summary:

In this book, density functional theory (DFT) is introduced within the overall context of quantum chemistry. DFT has become the most frequently used theory in quantum chemistry calculations. However, thus far, there has been no book on the fundamentals of DFT that uses the terminology and methodology of quantum chemistry, which is familiar to many chemists, including experimentalists. This book first reviews the basic concepts and historical background of quantum chemistry and then explains those of DFT, showing how the latter fits into the bigger picture. Recent interesting topics of DFT in chemistry are also targeted. In particular, the physical meanings of state-of-the-art exchange-correlation functionals and their corrections are described in detail. Owing to its unconventionality, this book is certain to be of great interest not only to chemists but also to solid state physicists.


Frontiers in Materials Modelling and Design by Vijay Kumar,Surajit Sengupta,Baldev Raj

Frontiers in Materials Modelling and Design
  • Title : Frontiers in Materials Modelling and Design
  • Author : Vijay Kumar,Surajit Sengupta,Baldev Raj
  • Publisher : Springer Science & Business Media
  • ISBN Code : 3642804780
  • Pages : 446
  • Format : Pdf - ePub
  • Language : English
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Summary:

It is about fifteen years since we started hearing about Computational Ma terials Science and Materials Modelling and Design. Fifteen years is a long time and all of us realise that the use of computational methods in the design of materials has not been rapid enough. We also know the reasons for this. Mate rials properties are not dependent on a single phenomenon. The properties of materials cover a wide range from electronic, thermal, mechanical to chemical and electro-chemical. Each of these class of properties depend on specific phe nomenon that takes place at different scales or levels of length from sub atomic to visible length levels. The energies controlling the phenomena also varies widely from a fraction of an electron volt to many joules. The complexity of materials are such that while models and methods for treating individual phenomenon have been perfected, incorporating them into a single programme taking into account the synergism is a formidable task. Two specific areas where the progress has been very rapid and substantive are prediction of phase stability and phase diagrams and embrittlement of steels by metalloids. The first three sections of the book contain papers which review the theoreti cal principles underlying materials modeling and simulations and show how they can be applied to the problems just mentioned. There is now a strong interest in designing new materials starting from nanoparticles and clusters.


Density Functional Calculations by Gang Yang

Density Functional Calculations
  • Title : Density Functional Calculations
  • Author : Gang Yang
  • Publisher : BoD – Books on Demand
  • ISBN Code : 1789231329
  • Pages : 272
  • Format : Pdf - ePub
  • Language : English
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Summary:

Density functional theory (DFT) ranks as the most widely used quantum mechanical method and plays an increasingly larger role in a number of disciplines such as chemistry, physics, material, biology, and pharmacy. DFT has long been used to complement experimental investigations, while now it is also regarded as an indispensable and powerful tool for researchers of different fields. This book is divided into five sections that include original chapters written by experts in their fields: "Method Development and Validation," "Spectra and Thermodynamics," "Catalysis and Mechanism," "Material and Molecular Design," and "Multidisciplinary Integration." I would like to express my sincere gratitude to all contributors and recommend this book to both beginners and experienced researchers.


Recent Developments and Applications of Modern Density Functional Theory by Jorge M. Seminario

Recent Developments and Applications of Modern Density Functional Theory
  • Title : Recent Developments and Applications of Modern Density Functional Theory
  • Author : Jorge M. Seminario
  • Publisher : Elsevier
  • ISBN Code : 9780080540399
  • Pages : 835
  • Format : Pdf - ePub
  • Language : English
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Summary:

The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level, is described in this volume. Knowing the behavior of atoms and molecules provides a sure avenue for the design of new materials with specific features and properties in many areas of science and technology. A technique based on purely first principles allowing large savings in time and money greatly benefits the specialist or designer of new materials. The range of areas where DFT is applied has expanded and continues to do so. Any area where a molecular system is the center of attention can be studied using DFT.The scope of the 22 chapters in this book amply testifies to this.


Modern Density Functional Theory: A Tool For Chemistry by P. Politzer,Jorge M. Seminario

Modern Density Functional Theory: A Tool For Chemistry
  • Title : Modern Density Functional Theory: A Tool For Chemistry
  • Author : P. Politzer,Jorge M. Seminario
  • Publisher : Elsevier
  • ISBN Code : 9780080536705
  • Pages : 404
  • Format : Pdf - ePub
  • Language : English
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Summary:

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.


Organic Electronics by Stephen R. Forrest

Organic Electronics
  • Title : Organic Electronics
  • Author : Stephen R. Forrest
  • Publisher : Oxford University Press, USA
  • ISBN Code : 0198529724
  • Pages : 1104
  • Format : Pdf - ePub
  • Language : English
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Summary:

This textbook provides a basic understanding of the principles of the field of organic electronics, through to their applications in organic devices. Useful for both students and practitioners, it is a teaching text as well as an invaluable resource that serves as a jumping-off point for those interested in learning, working and innovating in this rapidly growing field. Organics serve as a platform for very low cost and high performance optoelectronic and electronic devices that cover large areas, are lightweight, and can be both flexible and conformable to fit onto irregularly shaped surfaces such as foldable smart phones. Organic electronics is at the core of the global organic light emitting device (OLED) display industry. OLEDs also have potential uses as lighting sources. Other emerging organic electronic applications include organic solar cells, and organic thin film transistors useful in medical and a range of other sensing, memory and logic applications. This book is a product of both one and two semester courses that have been taught over a period of more than two decades. It is divided into two sections. Part I, Foundations, lays down the fundamental principles of the field of organic electronics. It is assumed that the reader has an elementary knowledge of quantum mechanics, and electricity and magnetism. A background knowledge of organic chemistry is not required. Part II, Applications, focuses on organic electronic devices. It begins with a discussion of organic thin film deposition and patterning, followed by chapters on organic light emitters, detectors, and thin film transistors. The last chapter describes several devices and phenomena that are not covered in the previous chapters, since they lie somewhat outside of the current mainstream of the field, but are nevertheless important.


Supercapacitors by Lionginas Liudvinavičius

Supercapacitors
  • Title : Supercapacitors
  • Author : Lionginas Liudvinavičius
  • Publisher : BoD – Books on Demand
  • ISBN Code : 1789233526
  • Pages : 166
  • Format : Pdf - ePub
  • Language : English
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Summary:

This edited volume Supercapacitors: Theoretical and Practical Solutions is a collection of reviewed and relevant research chapters, offering a comprehensive overview of recent developments in the field of electronic devices and materials. The book comprises single chapters authored by various researchers and is edited by a group of experts. Each chapter is complete in itself but united under a common research study topic. This publication aims at providing a thorough overview of the latest research efforts by international authors on electronic devices and materials and opens new possible research paths for further novel developments.


Interacting Electrons by Richard M. Martin,Lucia Reining,David M. Ceperley

Interacting Electrons
  • Title : Interacting Electrons
  • Author : Richard M. Martin,Lucia Reining,David M. Ceperley
  • Publisher : Cambridge University Press
  • ISBN Code : 0521871506
  • Pages : 840
  • Format : Pdf - ePub
  • Language : English
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Summary:

This book sets out modern methods of computing properties of materials, including essential theoretical background, computational approaches, practical guidelines and instructive applications.


Computational Quantum Chemistry by Masoud Soroush

Computational Quantum Chemistry
  • Title : Computational Quantum Chemistry
  • Author : Masoud Soroush
  • Publisher :
  • ISBN Code : 9780128159835
  • Pages : 400
  • Format : Pdf - ePub
  • Language : English
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Summary:

Computational Quantum Chemistry: Applications to Polymerization Reactions consolidates extensive research results, couples them with computational fundamentals, and systematically presents them in a way that is ideal for researcher, industry professionals and students. The book provides inclusive coverage of various theoretical advances made over the past decade, giving readers access to the most up-to-date research, fundamentals and theory in a single volume. The content is rigorous, yet accessible, to graduate students and researchers who need a state-of-the-art reference on techniques in computational quantum chemistry and methods with polymerization applications. Consolidates more than 10 years of polymerization reaction research that is currently scattered across journal articles Presents the fundamental aspects of Computational Quantum Chemistry Provides researchers with a one-stop source of the latest theoretical developments in polymer science


Theory and Simulation in Physics for Materials Applications by Elena V. Levchenko,Yannick J. Dappe,Guido Ori

Theory and Simulation in Physics for Materials Applications
  • Title : Theory and Simulation in Physics for Materials Applications
  • Author : Elena V. Levchenko,Yannick J. Dappe,Guido Ori
  • Publisher : Springer Nature
  • ISBN Code : 3030377903
  • Pages : 286
  • Format : Pdf - ePub
  • Language : English
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Summary:

This book provides a unique and comprehensive overview of the latest advances, challenges and accomplishments in the rapidly growing field of theoretical and computational materials science. Today, an increasing number of industrial communities rely more and more on advanced atomic-scale methods to obtain reliable predictions of materials properties, complement qualitative experimental analyses and circumvent experimental difficulties. The book examines some of the latest and most advanced simulation techniques currently available, as well as up-to-date theoretical approaches adopted by a selected panel of twelve international research teams. It covers a wide range of novel and advanced materials, exploring their structural, elastic, optical, mass and electronic transport properties. The cutting-edge techniques presented appeal to physicists, applied mathematicians and engineers interested in advanced simulation methods in materials science. The book can also be used as additional literature for undergraduate and postgraduate students with majors in physics, chemistry, applied mathematics and engineering.


Modeling and Simulation of Heterogeneous Catalytic Reactions by Olaf Deutschmann

Modeling and Simulation of Heterogeneous Catalytic Reactions
  • Title : Modeling and Simulation of Heterogeneous Catalytic Reactions
  • Author : Olaf Deutschmann
  • Publisher : John Wiley & Sons
  • ISBN Code : 3527639888
  • Pages : 370
  • Format : Pdf - ePub
  • Language : English
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Summary:

The Nobel Prize in Chemistry 2007 awarded to Gerhard Ertl for his groundbreaking studies in surface chemistry highlighted the importance of heterogeneous catalysis not only for modern chemical industry but also for environmental protection. Heterogeneous catalysis is seen as one of the key technologies which could solve the challenges associated with the increasing diversification of raw materials and energy sources. It is the decisive step in most chemical industry processes, a major method of reducing pollutant emissions from mobile sources and is present in fuel cells to produce electricity. The increasing power of computers over the last decades has led to modeling and numerical simulation becoming valuable tools in heterogeneous catalysis. This book covers many aspects, from the state-of-the-art in modeling and simulations of heterogeneous catalytic reactions on a molecular level to heterogeneous catalytic reactions from an engineering perspective. This first book on the topic conveys expert knowledge from surface science to both chemists and engineers interested in heterogeneous catalysis. The well-known and international authors comprehensively present many aspects of the wide bridge between surface science and catalytic technologies, including DFT calculations, reaction dynamics on surfaces, Monte Carlo simulations, heterogeneous reaction rates, reactions in porous media, electro-catalytic reactions, technical reactors, and perspectives of chemical and automobile industry on modeling heterogeneous catalysis. The result is a one-stop reference for theoretical and physical chemists, catalysis researchers, materials scientists, chemical engineers, and chemists in industry who would like to broaden their horizon and get a substantial overview on the different aspects of modeling and simulation of heterogeneous catalytic reactions.


Metal-Organic Frameworks by Fahmina Zafar,Eram Sharmin

Metal-Organic Frameworks
  • Title : Metal-Organic Frameworks
  • Author : Fahmina Zafar,Eram Sharmin
  • Publisher : BoD – Books on Demand
  • ISBN Code : 9535126628
  • Pages : 166
  • Format : Pdf - ePub
  • Language : English
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Summary:

The emerging and interesting field of MOF encouraged us to bring forth the book titled ''Metal Organic Frameworks''. The book is divided into three sections. Section A consists of introduction, Section B comprises the synthesis and characterization techniques, and Section C is dedicated to the applications of MOFs. The book would be useful for scientists and researchers interested in the field of MOFs.


Selected Topics in Applications of Quantum Mechanics by Mohammad Reza Pahlavani

Selected Topics in Applications of Quantum Mechanics
  • Title : Selected Topics in Applications of Quantum Mechanics
  • Author : Mohammad Reza Pahlavani
  • Publisher : BoD – Books on Demand
  • ISBN Code : 953512126X
  • Pages : 468
  • Format : Pdf - ePub
  • Language : English
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Summary:

This book has two sections. The section Selected Topics in Applications of Quantum Mechanics provides seven chapters about different applications of quantum mechanics in science and technology. The section Selected Topics in Foundations of Quantum Mechanics provides seven chapters about the foundations of quantum mechanics. This book is written by a community of expert scientists from different research institutes and universities from all over the world. Without a doubt, quantum mechanics is the greatest discovery of the 20th century. Therefore, its history and foundations are of great interest to scientists and students. This book covers some of the applications of quantum mechanics in nuclear physics, medical science, information technology, atomic physics and material science, as well as selected topics of quantum mechanics through different bases and ideas about quantum mechanics. The basic idea of the publication of this book is to make scientists and researchers, as well as graduate students, familiar with the foundations of quantum mechanics.


Recent Advances in Density Functional Methods by Delano Pun Chong

Recent Advances in Density Functional Methods
  • Title : Recent Advances in Density Functional Methods
  • Author : Delano Pun Chong
  • Publisher : World Scientific
  • ISBN Code : 9789810231606
  • Pages : 340
  • Format : Pdf - ePub
  • Language : English
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Summary:

Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the computational methodology of DFT.This Part II expands on the methodology and applications of DFT. Some of the chapters report on the latest developments (since the publication of Part I in 1995), while others extend the applications to wider range of molecules and their environments. Together, this and other recent review volumes on DFT show that DFT provides an efficient and accurate alternative to traditional quantum chemical methods. Such demonstration should hopefully stimulate frutiful developments in formal theory, better exchange-correlation functionals, and linear scaling methodology.


Modelling and Simulation in the Science of Micro- and Meso-Porous Materials by C. R. A. CATLOW

Modelling and Simulation in the Science of Micro- and Meso-Porous Materials
  • Title : Modelling and Simulation in the Science of Micro- and Meso-Porous Materials
  • Author : C. R. A. CATLOW
  • Publisher : Elsevier
  • ISBN Code : 9780128050576
  • Pages : 370
  • Format : Pdf - ePub
  • Language : English
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Summary:

Modelling and Simulation in the Science of Micro- and Meso-Porous Materials addresses significant developments in the field of micro- and meso-porous science. The book includes sections on Structure Modeling and Prediction, Synthesis, Nucleation and Growth, Sorption and Separation processes, Reactivity and Catalysis, and Fundamental Developments in Methodology to give a complete overview of the techniques currently utilized in this rapidly advancing field. It thoroughly addresses the major challenges in the field of microporous materials, including the crystallization mechanism of porous materials and rational synthesis of porous materials with controllable porous structures and compositions. New applications in emerging areas are also covered, including biomass conversion, C1 chemistry, and CO2 capture. Authored and edited by experts in the field of micro- and meso-porous materials Includes introductory material and background both on the science of microporous materials and on the techniques employed in contemporary modeling studies Rigorous enough for scientists conducting related research, but also accessible to graduate students in chemistry, chemical engineering, and materials science


String Theory Methods for Condensed Matter Physics by Horatiu Nastase

String Theory Methods for Condensed Matter Physics
  • Title : String Theory Methods for Condensed Matter Physics
  • Author : Horatiu Nastase
  • Publisher : Cambridge University Press
  • ISBN Code : 1107180384
  • Pages : 700
  • Format : Pdf - ePub
  • Language : English
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Summary:

The discovery of a duality between Anti-de Sitter spaces (AdS) and Conformal Field Theories (CFT) has led to major advances in our understanding of quantum field theory and quantum gravity. String theory methods and AdS/CFT correspondence maps provide new ways to think about difficult condensed matter problems. String theory methods based on the AdS/CFT correspondence allow us to transform problems so they have weak interactions and can be solved more easily. They can also help map problems to different descriptions, for instance mapping the description of a fluid using the Navier-Stokes equations to the description of an event horizon of a black hole using Einstein's equations. This textbook covers the applications of string theory methods and the mathematics of AdS/CFT to areas of condensed matter physics. Bridging the gap between string theory and condensed matter, this is a valuable textbook for students and researchers in both fields.


Dynamical Theory of Crystal Lattices by Max Born,Kun Huang

Dynamical Theory of Crystal Lattices
  • Title : Dynamical Theory of Crystal Lattices
  • Author : Max Born,Kun Huang
  • Publisher : Oxford University Press on Demand
  • ISBN Code : 9780198503699
  • Pages : 420
  • Format : Pdf - ePub
  • Language : English
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Summary:

At the time of its original publication this reissued 'classic' text, co-written by the Nobel Laureate of 1954, Max Born, represented the final account of the subject and in many ways it still does. The book is divided into four sections. The first of these is very general in nature and dealswith the general statistical mechanics of ideal lattices, leading to the electric polarizability and to the scattering of light. The second part deals with the properties of long lattice waves; the third with thermal properties and the fourth with optical properties.


Berry Phases in Electronic Structure Theory by David Vanderbilt

Berry Phases in Electronic Structure Theory
  • Title : Berry Phases in Electronic Structure Theory
  • Author : David Vanderbilt
  • Publisher : Cambridge University Press
  • ISBN Code : 110715765X
  • Pages : 421
  • Format : Pdf - ePub
  • Language : English
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Summary:

An introduction to the role of Berry phases in our modern understanding of the physics of electrons in solids.


Advanced Engineering Testing by Aidy Ali

Advanced Engineering Testing
  • Title : Advanced Engineering Testing
  • Author : Aidy Ali
  • Publisher : BoD – Books on Demand
  • ISBN Code : 1789842433
  • Pages : 116
  • Format : Pdf - ePub
  • Language : English
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Summary:

This book covers recent advances in the method used in testing, especially in the case of structural integrity that includes fatigue and fracture tests, vibrations test and surface engineering tests that are extremely crucial and widely used by engineers and industries. The book will provide you with information on how to apply the advanced formulation, advanced theory and advanced method of testing that are relevant to all engineering fields: mechanical, electrical, civil, materials and surface engineering. The topics are explained comprehensively, including the reliable test that one should perform in order to effectively investigate the strength and validation of the developed theory or model. I hope that the material is not too theoretical and that the reader finds the case study, formulation, testing method and the analysis helpful for tackling their own engineering and science based studies.


Theoretical Methods in Condensed Phase Chemistry by S.D. Schwartz

Theoretical Methods in Condensed Phase Chemistry
  • Title : Theoretical Methods in Condensed Phase Chemistry
  • Author : S.D. Schwartz
  • Publisher : Springer Science & Business Media
  • ISBN Code : 0306469499
  • Pages : 306
  • Format : Pdf - ePub
  • Language : English
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Summary:

This book is meant to provide a window on the rapidly growing body of theoretical studies of condensed phase chemistry. A brief perusal of physical chemistry journals in the early to mid 1980’s will find a large number of theor- ical papers devoted to 3-body gas phase chemical reaction dynamics. The recent history of theoretical chemistry has seen an explosion of progress in the devel- ment of methods to study similar properties of systems with Avogadro’s number of particles. While the physical properties of condensed phase systems have long been principle targets of statistical mechanics, microscopic dynamic theories that start from detailed interaction potentials and build to first principles predictions of properties are now maturing at an extraordinary rate. The techniques in use range from classical studies of new Generalized Langevin Equations, semicl- sical studies for non-adiabatic chemical reactions in condensed phase, mixed quantum classical studies of biological systems, to fully quantum studies of m- els of condensed phase environments. These techniques have become sufficiently sophisticated, that theoretical prediction of behavior in actual condensed phase environments is now possible. and in some cases, theory is driving development in experiment. The authors and chapters in this book have been chosen to represent a wide variety in the current approaches to the theoretical chemistry of condensed phase systems. I have attempted a number of groupings of the chapters, but the - versity of the work always seems to frustrate entirely consistent grouping.


The LMTO Method by Hans L. Skriver

The LMTO Method
  • Title : The LMTO Method
  • Author : Hans L. Skriver
  • Publisher : Springer Science & Business Media
  • ISBN Code : 3642818447
  • Pages : 286
  • Format : Pdf - ePub
  • Language : English
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Summary:

The simplifications of band-structure calculations which are now referred to as linear methods were introduced by Ole K. Andersen almost ten years ago. Since then these ideas have been taken up by several workers in the field and translated into computer programmes that generate the band structure of almost any material. As a result, running times on computers have been cut by orders of magnitude. One of the strong motivations behind the original proposal was a desire to give the conventional methods' a physically meaningful content which could be understood even by the non-specialist. Unfortunately, this aspect of lin ear methods seems to have been less well appreciated, and most workers are content to use the latter as efficient computational schemes. The present book is intended to give a reasonably complete description of one particular linear method, the Linear Muffin-Tin Orbital (LMTO) method, without losing sight of the physical content of the technique. It is also meant as a guide to the non-specialist who wants to perform band-structure calculations of his own, for example, to interpret experimental results. For this purpose the book contains a set of computer programmes which allow the user to perform full-scale self-consistent band-structure calculations by means of the LMTO method. In addition, it contains a listing of self-con sistent potential parameters which, for instance, may be used to generate the energy bands of metallic elements.


Ab Initio Molecular Dynamics by Dominik Marx,Jürg Hutter

Ab Initio Molecular Dynamics
  • Title : Ab Initio Molecular Dynamics
  • Author : Dominik Marx,Jürg Hutter
  • Publisher : Cambridge University Press
  • ISBN Code : 9781139477192
  • Pages : N.A
  • Format : Pdf - ePub
  • Language : English
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Summary:

Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.


Introduction to Computational Chemistry by Frank Jensen

Introduction to Computational Chemistry
  • Title : Introduction to Computational Chemistry
  • Author : Frank Jensen
  • Publisher : John Wiley & Sons
  • ISBN Code : 1118681622
  • Pages : 624
  • Format : Pdf - ePub
  • Language : English
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Summary:

Introduction to Computational Chemistry, Second Edition provides a comprehensive account of the fundamental principles underlying different methods, ranging from classical to the sophisticated. Although comprehensive in its coverage, this textbook focuses on calculating molecular structures and (relative) energies and less on molecular properties or dynamical aspects. No prior knowledge of concepts specific to computational chemistry are assumed, but the reader will need some understanding of introductory quantum mechanics, linear algebra, and vector, differential and integral calculus.


Numerical Methods for Large Eigenvalue Problems by Yousef Saad

Numerical Methods for Large Eigenvalue Problems
  • Title : Numerical Methods for Large Eigenvalue Problems
  • Author : Yousef Saad
  • Publisher : SIAM
  • ISBN Code : 9781611970739
  • Pages : 276
  • Format : Pdf - ePub
  • Language : English
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Summary:

This revised edition discusses numerical methods for computing eigenvalues and eigenvectors of large sparse matrices. It provides an in-depth view of the numerical methods that are applicable for solving matrix eigenvalue problems that arise in various engineering and scientific applications. Each chapter was updated by shortening or deleting outdated topics, adding topics of more recent interest, and adapting the Notes and References section. Significant changes have been made to Chapters 6 through 8, which describe algorithms and their implementations and now include topics such as the implicit restart techniques, the Jacobi-Davidson method, and automatic multilevel substructuring.


Computational Materials Design by Tetsuya Saito

Computational Materials Design
  • Title : Computational Materials Design
  • Author : Tetsuya Saito
  • Publisher : Springer Science & Business Media
  • ISBN Code : 3662039230
  • Pages : 300
  • Format : Pdf - ePub
  • Language : English
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Summary:

This book consists of ten chapters which outline a wide range of technologies from first-principle calculations to continuum mechanics, with applications to materials design and development. Written with a clear exposition, this book will be invaluable for engineers who want to learn about the modern technologies and techniques utilized in materials design.


Electronic Structure Calculations for Solids and Molecules by Jorge Kohanoff

Electronic Structure Calculations for Solids and Molecules
  • Title : Electronic Structure Calculations for Solids and Molecules
  • Author : Jorge Kohanoff
  • Publisher : Cambridge University Press
  • ISBN Code : 1139453483
  • Pages : N.A
  • Format : Pdf - ePub
  • Language : English
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Summary:

Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter. This 2006 graduate textbook describes the main theoretical approaches and computational techniques, from the simplest approximations to the most sophisticated methods. It starts with a detailed description of the various theoretical approaches to calculating the electronic structure of solids and molecules, including density-functional theory and chemical methods based on Hartree-Fock theory. The basic approximations are thoroughly discussed, and an in-depth overview of recent advances and alternative approaches in DFT is given. The second part discusses the different practical methods used to solve the electronic structure problem computationally, for both DFT and Hartree-Fock approaches. Adopting a unique and open approach, this textbook is aimed at graduate students in physics and chemistry, and is intended to improve communication between these communities. It also serves as a reference for researchers entering the field.


Spectroscopic Ellipsometry for Photovoltaics by Hiroyuki Fujiwara,Robert W. Collins

Spectroscopic Ellipsometry for Photovoltaics
  • Title : Spectroscopic Ellipsometry for Photovoltaics
  • Author : Hiroyuki Fujiwara,Robert W. Collins
  • Publisher : Springer
  • ISBN Code : 3319951386
  • Pages : 616
  • Format : Pdf - ePub
  • Language : English
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Summary:

Spectroscopic ellipsometry has been applied to a wide variety of material and device characterizations in solar cell research fields. In particular, device performance analyses using exact optical constants of component layers and direct analyses of complex solar cell structures are unique features of advanced ellipsometry methods. This second volume of Spectroscopic Ellipsometry for Photovoltaics presents various applications of the ellipsometry technique for device analyses, including optical/recombination loss analyses, real-time control and on-line monitoring of solar cell structures, and large-area structural mapping. Furthermore, this book describes the optical constants of 148 solar cell component layers, covering a broad range of materials from semiconductor light absorbers (inorganic, organic and hybrid perovskite semiconductors) to transparent conductive oxides and metals. The tabulated and completely parameterized optical constants described in this book are the most current resource that is vital for device simulations and solar cell structural analyses.