Interacting Electrons

Theory and Computational Approaches

Author: Richard M. Martin,Lucia Reining,David M. Ceperley

Publisher: Cambridge University Press

ISBN: 1316558568

Category: Science

Page: N.A

View: 7599

Recent progress in the theory and computation of electronic structure is bringing an unprecedented level of capability for research. Many-body methods are becoming essential tools vital for quantitative calculations and understanding materials phenomena in physics, chemistry, materials science and other fields. This book provides a unified exposition of the most-used tools: many-body perturbation theory, dynamical mean field theory and quantum Monte Carlo simulations. Each topic is introduced with a less technical overview for a broad readership, followed by in-depth descriptions and mathematical formulation. Practical guidelines, illustrations and exercises are chosen to enable readers to appreciate the complementary approaches, their relationships, and the advantages and disadvantages of each method. This book is designed for graduate students and researchers who want to use and understand these advanced computational tools, get a broad overview, and acquire a basis for participating in new developments.
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Electronic Structure

Basic Theory and Practical Methods

Author: Richard M. Martin

Publisher: Cambridge University Press

ISBN: 1139643657

Category: Science

Page: N.A

View: 2204

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.
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Atomic and Electronic Structure of Solids

Author: Efthimios Kaxiras

Publisher: Cambridge University Press

ISBN: 9780521523394

Category: Science

Page: 676

View: 9179

Graduate-level textbook for physicists, chemists and materials scientists.
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Molecular Electromagnetism: A Computational Chemistry Approach

Author: Stephan P. A. Sauer

Publisher: OUP Oxford

ISBN: 0191621005

Category: Science

Page: 320

View: 9750

This is a textbook on the theory and calculation of molecular electromagnetic and spectroscopic properties designed for a one-semester course with lectures and exercise classes. The idea of the book is to provide thorough background knowledge for the calculation of electromagnetic and spectroscopic properties of molecules with modern quantum chemical software packages. The book covers the derivation of the molecular Hamiltonian in the presence of electromagnetic fields, and of time-independent and time-dependent perturbation theory in the form of response theory. It defines many molecular properties and spectral parameters and gives an introduction to modern computational chemistry methods.
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Electronic Structure Calculations for Solids and Molecules

Theory and Computational Methods

Author: Jorge Kohanoff

Publisher: Cambridge University Press

ISBN: 1139453483

Category: Science

Page: N.A

View: 1247

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.
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Introduction to Computational Materials Science

Fundamentals to Applications

Author: Richard LeSar

Publisher: Cambridge University Press

ISBN: 1107328144

Category: Technology & Engineering

Page: N.A

View: 8656

Emphasising essential methods and universal principles, this textbook provides everything students need to understand the basics of simulating materials behaviour. All the key topics are covered from electronic structure methods to microstructural evolution, appendices provide crucial background material, and a wealth of practical resources are available online to complete the teaching package. Modelling is examined at a broad range of scales, from the atomic to the mesoscale, providing students with a solid foundation for future study and research. Detailed, accessible explanations of the fundamental equations underpinning materials modelling are presented, including a full chapter summarising essential mathematical background. Extensive appendices, including essential background on classical and quantum mechanics, electrostatics, statistical thermodynamics and linear elasticity, provide the background necessary to fully engage with the fundamentals of computational modelling. Exercises, worked examples, computer codes and discussions of practical implementations methods are all provided online giving students the hands-on experience they need.
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Field Theory of Non-Equilibrium Systems

Author: Alex Kamenev

Publisher: Cambridge University Press

ISBN: 1139500295

Category: Science

Page: N.A

View: 8339

The physics of non-equilibrium many-body systems is one of the most rapidly expanding areas of theoretical physics. Traditionally used in the study of laser physics and superconducting kinetics, these techniques have more recently found applications in the study of dynamics of cold atomic gases, mesoscopic and nano-mechanical systems. The book gives a self-contained presentation of the modern functional approach to non-equilibrium field-theoretical methods. They are applied to examples ranging from biophysics to the kinetics of superfluids and superconductors. Its step-by-step treatment gives particular emphasis to the pedagogical aspects, making it ideal as a reference for advanced graduate students and researchers in condensed matter physics.
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Nonequilibrium Many-Body Theory of Quantum Systems

A Modern Introduction

Author: Gianluca Stefanucci,Robert van Leeuwen

Publisher: Cambridge University Press

ISBN: 1107354579

Category: Science

Page: N.A

View: 3597

The Green's function method is one of the most powerful and versatile formalisms in physics, and its nonequilibrium version has proved invaluable in many research fields. This book provides a unique, self-contained introduction to nonequilibrium many-body theory. Starting with basic quantum mechanics, the authors introduce the equilibrium and nonequilibrium Green's function formalisms within a unified framework called the contour formalism. The physical content of the contour Green's functions and the diagrammatic expansions are explained with a focus on the time-dependent aspect. Every result is derived step-by-step, critically discussed and then applied to different physical systems, ranging from molecules and nanostructures to metals and insulators. With an abundance of illustrative examples, this accessible book is ideal for graduate students and researchers who are interested in excited state properties of matter and nonequilibrium physics.
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Multifunctional Oxide Heterostructures

Author: Evgeny Y. Tsymbal,Elbio R. A. Dagotto,Chang-Beom Eom,Ramamoorthy Ramesh

Publisher: OUP Oxford

ISBN: 0191642223

Category: Science

Page: 416

View: 5097

This book is devoted to the rapidly developing field of oxide thin-films and heterostructures. Oxide materials combined with atomic-scale precision in a heterostructure exhibit an abundance of macroscopic physical properties involving the strong coupling between the electronic, spin, and structural degrees of freedom, and the interplay between magnetism, ferroelectricity, and conductivity. Recent advances in thin-film deposition and characterization techniques made possible the experimental realization of such oxide heterostructures, promising novel functionalities and device concepts. The book consists of chapters on some of the key innovations in the field over recent years, including strongly correlated oxide heterostructures, magnetoelectric coupling and multiferroic materials, thermoelectric phenomena, and two-dimensional electron gases at oxide interfaces. The book covers the core principles, describes experimental approaches to fabricate and characterize oxide heterostructures, demonstrates new functional properties of these materials, and provides an overview of novel applications.
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Time-Dependent Density-Functional Theory

Concepts and Applications

Author: Carsten Ullrich

Publisher: Oxford University Press

ISBN: 0199563020

Category: Science

Page: 526

View: 8769

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.
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Multiconfigurational Quantum Chemistry

Author: Björn O. Roos,Roland Lindh,Per Ãke Malmqvist,Valera Veryazov,Per-Olof Widmark

Publisher: John Wiley & Sons

ISBN: 1119277884

Category: Science

Page: 240

View: 552

The first book to aid in the understanding of multiconfigurational quantum chemistry, Multiconfigurational Quantum Chemistry demystifies a subject that has historically been considered difficult to learn. Accessible to any reader with a background in quantum mechanics and quantum chemistry, the book contains illustrative examples showing how these methods can be used in various areas of chemistry, such as chemical reactions in ground and excited states, transition metal and other heavy element systems. The authors detail the drawbacks and limitations of DFT and coupled-cluster based methods and offer alternative, wavefunction-based methods more suitable for smaller molecules.
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Theory and Applications of Computational Chemistry

The First Forty Years

Author: Clifford E. Dykstra

Publisher: Gulf Professional Publishing

ISBN: 9780444519047

Category: Science

Page: 1308

View: 2718

Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists. * Written by well-known leading experts * Looks at problems and applications in theoretical and computational chemistry * Is the perfect introduction to the field for young scientists
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Fundamentals of Condensed Matter Physics

Author: Marvin L. Cohen,Steven G. Louie

Publisher: Cambridge University Press

ISBN: 1316571505

Category: Science

Page: N.A

View: 1132

Based on an established course and covering the fundamentals, central areas and contemporary topics of this diverse field, Fundamentals of Condensed Matter Physics is a much-needed textbook for graduate students. The book begins with an introduction to the modern conceptual models of a solid from the points of view of interacting atoms and elementary excitations. It then provides students with a thorough grounding in electronic structure and many-body interactions as a starting point to understand many properties of condensed matter systems - electronic, structural, vibrational, thermal, optical, transport, magnetic and superconducting - and methods to calculate them. Taking readers through the concepts and techniques, the text gives both theoretically and experimentally inclined students the knowledge needed for research and teaching careers in this field. It features 246 illustrations, 9 tables and 100 homework problems, as well as numerous worked examples, for students to test their understanding. Solutions to the problems for instructors are available at www.cambridge.org/cohenlouie.
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Materials Modelling Using Density Functional Theory

Properties and Predictions

Author: Feliciano Giustino

Publisher: Oxford University Press

ISBN: 0199662436

Category: Science

Page: 286

View: 6188

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.
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Computational Approaches to Materials Design: Theoretical and Practical Aspects

Theoretical and Practical Aspects

Author: Datta, Shubhabrata,Davim, J. Paulo

Publisher: IGI Global

ISBN: 1522502912

Category: Technology & Engineering

Page: 475

View: 7538

The development of new and superior materials is beneficial within industrial settings, as well as a topic of academic interest. By using computational modeling techniques, the probable application and performance of these materials can be easily evaluated. Computational Approaches to Materials Design: Theoretical and Practical Aspects brings together empirical research, theoretical concepts, and the various approaches in the design and discovery of new materials. Highlighting optimization tools and soft computing methods, this publication is a comprehensive collection for researchers, both in academia and in industrial settings, and practitioners who are interested in the application of computational techniques in the field of materials engineering.
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Perovskites

Structure-Property Relationships

Author: Richard J. D. Tilley

Publisher: John Wiley & Sons

ISBN: 1118935632

Category: Technology & Engineering

Page: 328

View: 9785

Uniquely describes both the crystallography and properties of perovskite related materials. Practical applications in solar cells, microelectronics and telecommunications Interdisciplinary topic drawing on materials science, chemistry, physics, and geology Contains problems and answers to enhance knowledge retention
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Introduction to Many-Body Physics

Author: Piers Coleman

Publisher: Cambridge University Press

ISBN: 1316432025

Category: Science

Page: N.A

View: 335

A modern, graduate-level introduction to many-body physics in condensed matter, this textbook explains the tools and concepts needed for a research-level understanding of the correlated behavior of quantum fluids. Starting with an operator-based introduction to the quantum field theory of many-body physics, this textbook presents the Feynman diagram approach, Green's functions and finite-temperature many-body physics before developing the path integral approach to interacting systems. Special chapters are devoted to the concepts of Fermi liquid theory, broken symmetry, conduction in disordered systems, superconductivity and the physics of local-moment metals. A strong emphasis on concepts and numerous exercises make this an invaluable course book for graduate students in condensed matter physics. It will also interest students in nuclear, atomic and particle physics.
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Density Functional Theory

A Practical Introduction

Author: David Sholl,Janice A Steckel

Publisher: John Wiley & Sons

ISBN: 1118211049

Category: Science

Page: 252

View: 9774

Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds. The book therefore offers several features that have proven to be helpful in enabling students to master the subject, including: Problem sets in each chapter that give readers the opportunity to test their knowledge by performing their own calculations Worked examples that demonstrate how DFT calculations are used to solve real-world problems Further readings listed in each chapter enabling readers to investigate specific topics in greater depth This text is written at a level suitable for individuals from a variety of scientific, mathematical, and engineering backgrounds. No previous experience working with DFT calculations is needed.
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Quantum Monte Carlo Methods

Algorithms for Lattice Models

Author: James Gubernatis,Naoki Kawashima,Philipp Werner

Publisher: Cambridge University Press

ISBN: 1316483126

Category: Science

Page: N.A

View: 3950

Featuring detailed explanations of the major algorithms used in quantum Monte Carlo simulations, this is the first textbook of its kind to provide a pedagogical overview of the field and its applications. The book provides a comprehensive introduction to the Monte Carlo method, its use, and its foundations, and examines algorithms for the simulation of quantum many-body lattice problems at finite and zero temperature. These algorithms include continuous-time loop and cluster algorithms for quantum spins, determinant methods for simulating fermions, power methods for computing ground and excited states, and the variational Monte Carlo method. Also discussed are continuous-time algorithms for quantum impurity models and their use within dynamical mean-field theory, along with algorithms for analytically continuing imaginary-time quantum Monte Carlo data. The parallelization of Monte Carlo simulations is also addressed. This is an essential resource for graduate students, teachers, and researchers interested in quantum Monte Carlo techniques.
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Transition Metal Compounds

Author: Daniel I. Khomskii

Publisher: Cambridge University Press

ISBN: 1107020174

Category: Science

Page: 496

View: 5467

Describes all aspects of the physics of transition metal compounds, providing a comprehensive overview of this diverse class of solids. Set within a modern conceptual framework, this is an invaluable, up-to-date resource for graduate students, researchers and industrial practitioners in solid-state physics and chemistry, materials science, and inorganic chemistry.
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