Electronic Structure

Basic Theory and Practical Methods
Author: Richard M. Martin
Publisher: Cambridge University Press
ISBN: 9780521782852
Category: Science
Page: 624
View: 5633
DOWNLOAD NOW »
Important graduate textbook in condensed matter physics by highly regarded physicist.

Electronic Structure

Basic Theory and Practical Methods
Author: Richard M. Martin
Publisher: Cambridge University Press
ISBN: 1139643657
Category: Science
Page: N.A
View: 524
DOWNLOAD NOW »
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.

Electronic Structure

Basic Theory and Practical Methods
Author: Richard M. Martin
Publisher: Cambridge University Press
ISBN: 9780521534406
Category: Science
Page: 647
View: 9086
DOWNLOAD NOW »
The study of the electronic structure of materials is at a momentous stage, with the emergence of new computational methods and theoretical approaches. This volume provides an introduction to the field and describes its conceptual framework, the capabilities of present methods, limitations, and challenges for the future. Many properties of materials can now be determined directly from the fundamental equations of quantum mechanics, bringing new insights into critical problems in physics, chemistry, and materials science.

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: 431
DOWNLOAD NOW »
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.

Atomic and Electronic Structure of Solids


Author: Efthimios Kaxiras
Publisher: Cambridge University Press
ISBN: 9780521523394
Category: Science
Page: 676
View: 4980
DOWNLOAD NOW »
Graduate-level textbook for physicists, chemists and materials scientists.

Density Functional Theory

A Practical Introduction
Author: David Sholl,Janice A Steckel
Publisher: John Wiley & Sons
ISBN: 1118211049
Category: Science
Page: 252
View: 5742
DOWNLOAD NOW »
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.

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: 9382
DOWNLOAD NOW »
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.

A Primer in Density Functional Theory


Author: Carlos Fiolhais,Fernando Nogueira,Miguel A.L. Marques
Publisher: Springer
ISBN: 3540370722
Category: Science
Page: 258
View: 2849
DOWNLOAD NOW »
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.

Density-Functional Theory of Atoms and Molecules


Author: Robert G. Parr,Weitao Yang
Publisher: OUP USA
ISBN: 0195092767
Category: Political Science
Page: 333
View: 8232
DOWNLOAD NOW »
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.

Computational Materials Science

An Introduction, Second Edition
Author: June Gunn Lee
Publisher: CRC Press
ISBN: 1498749763
Category: Science
Page: 351
View: 6325
DOWNLOAD NOW »
This book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics (MD) and first-principles methods. The new edition expands upon the density functional theory (DFT) and how the original DFT has advanced to a more accurate level by GGA+U and hybrid-functional methods. It offers 14 new worked examples in the LAMMPS, Quantum Espresso, VASP and MedeA-VASP programs, including computation of stress-strain behavior of Si-CNT composite, mean-squared displacement (MSD) of ZrO2-Y2O3, band structure and phonon spectra of silicon, and Mo-S battery system. It discusses methods once considered too expensive but that are now cost-effective. New examples also include various post-processed results using VESTA, VMD, VTST, and MedeA.

Time-Dependent Density-Functional Theory

Concepts and Applications
Author: Carsten Ullrich
Publisher: Oxford University Press
ISBN: 0199563020
Category: Science
Page: 526
View: 7032
DOWNLOAD NOW »
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.

Molecular Electronic-Structure Theory


Author: Trygve Helgaker,Poul Jorgensen,Jeppe Olsen
Publisher: John Wiley & Sons
ISBN: 1119019559
Category: Science
Page: 944
View: 8511
DOWNLOAD NOW »
Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurational self-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurational states * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions. This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.

Materials Modelling Using Density Functional Theory

Properties and Predictions
Author: Feliciano Giustino
Publisher: Oxford University Press
ISBN: 0199662436
Category: Science
Page: 286
View: 746
DOWNLOAD NOW »
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.

Introduction to Computational Chemistry


Author: Frank Jensen
Publisher: John Wiley & Sons
ISBN: 1118825950
Category: Science
Page: 664
View: 5541
DOWNLOAD NOW »
Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: * Polarizable force fields * Tight-binding DFT * More extensive DFT functionals, excited states and time dependent molecular properties * Accelerated Molecular Dynamics methods * Tensor decomposition methods * Cluster analysis * Reduced scaling and reduced prefactor methods Additional information is available at: www.wiley.com/go/jensen/computationalchemistry3

40 Days of Dating

An Experiment
Author: Timothy Goodman,Jessica Walsh
Publisher: ABRAMS
ISBN: 1613127154
Category: Self-Help
Page: 304
View: 5692
DOWNLOAD NOW »
“What would happen if Harry met Sally in the age of Tinder and Snapchat? . . . A field guide to Millennial dating in New York City” (New York Daily News). When New York–based graphic designers and long-time friends Timothy Goodman and Jessica Walsh found themselves single at the same time, they decided to try an experiment. The old adage says that it takes 40 days to change a habit—could the same be said for love? So they agreed to date each other for 40 days, record their experiences in questionnaires, photographs, videos, texts, and artworks, and post the material on a website they would create for this purpose. What began as a small experiment between two friends became an Internet sensation, drawing 5 million unique (and obsessed) visitors from around the globe to their site and their story. 40 Days of Dating: An Experiment is a beautifully designed, expanded look at the experiment and the results, including a great deal of material that never made it onto the site, such as who they were as friends and individuals before the 40 days and who they have become since.

Structural Stability of Steel

Concepts and Applications for Structural Engineers
Author: Theodore V. Galambos,Andrea E. Surovek
Publisher: John Wiley & Sons
ISBN: 0470037784
Category: Technology & Engineering
Page: 373
View: 8315
DOWNLOAD NOW »
This work on structural stability has been written primarily as a textbook to provide a clear understanding of theoretical stability behaviour. It will give readers a basic understanding of the design specifications developed by, for example, AISC, and implemented in building codes by IBC.

Basics of Qualitative Research

Techniques and Procedures for Developing Grounded Theory
Author: Juliet Corbin,Anselm Strauss
Publisher: SAGE Publications
ISBN: 1483315681
Category: Social Science
Page: 456
View: 6678
DOWNLOAD NOW »
Offering immensely practical advice, Basics of Qualitative Research, Fourth Edition presents methods that enable researchers to analyze, interpret, and make sense of their data, and ultimately build theory from it. Authors Juliet Corbin and Anselm Strauss (late of the University of San Francisco and co-creator of grounded theory) walk readers step-by-step through the research process—from the formation of the research question through several approaches to coding, analysis, and reporting. Packed with definitions and illustrative examples, this highly accessible book concludes with chapters that present criteria for evaluating a study, as well as responses to common questions posed by students of qualitative research. New end-of-chapter “Insider Insights” contributed by qualitative researchers give readers a sense of what it’s like to work in the field. Significantly revised, this Fourth Edition remains a landmark volume in the study of qualitative methods.

Science and Engineering of Materials, SI Edition


Author: Donald R. Askeland,Wendelin J. Wright
Publisher: Cengage Learning
ISBN: 130544633X
Category: Technology & Engineering
Page: 960
View: 7346
DOWNLOAD NOW »
Succeed in your materials science course with THE SCIENCE AND ENGINEERING OF MATERIALS, 7e. Filled with built-in study tools to help you master key concepts, this proven book will help you develop an understanding of the relationship between structure, processing, and properties of materials and will serve as a useful reference for future courses in manufacturing, materials, design, or materials selection. Important Notice: Media content referenced within the product description or the product text may not be available in the ebook version.

Principles and Applications of Quantum Chemistry


Author: V.P. Gupta
Publisher: Academic Press
ISBN: 0128035013
Category: Science
Page: 478
View: 2924
DOWNLOAD NOW »
Principles and Applications of Quantum Chemistry offers clear and simple coverage based on the author’s extensive teaching at advanced universities around the globe. Where needed, derivations are detailed in an easy-to-follow manner so that you will understand the physical and mathematical aspects of quantum chemistry and molecular electronic structure. Building on this foundation, this book then explores applications, using illustrative examples to demonstrate the use of quantum chemical tools in research problems. Each chapter also uses innovative problems and bibliographic references to guide you, and throughout the book chapters cover important advances in the field including: Density functional theory (DFT) and time-dependent DFT (TD-DFT), characterization of chemical reactions, prediction of molecular geometry, molecular electrostatic potential, and quantum theory of atoms in molecules. Simplified mathematical content and derivations for reader understanding Useful overview of advances in the field such as Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) Accessible level for students and researchers interested in the use of quantum chemistry tools

Ideas of Quantum Chemistry


Author: Lucjan Piela
Publisher: Elsevier
ISBN: 0444594574
Category: Science
Page: 1078
View: 8179
DOWNLOAD NOW »
Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. From the Schroedinger equation to electronic and nuclear motion to intermolecular interactions, this book covers the primary quantum underpinnings of chemical systems. The structure of the book (a TREE-form) emphasizes the logical relationships among various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field. Ideas of Quantum Chemistry has both textbook and reference work aspects. Like a textbook, the material is organized into digestible sections with each chapter following the same structure. It answers frequently asked questions and highlights the most important conclusions and the essential mathematical formulae in the text. In its reference aspects, it has a broader range than traditional quantum chemistry books and reviews virtually all of the pertinent literature. It is useful both for beginners as well as specialists in advanced topics of quantum chemistry. An appendix on the Internet supplements this book. Presents the widest range of quantum chemical problems covered in one book Unique structure allows material to be tailored to the specific needs of the reader Informal language facilitates the understanding of difficult topics