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Electronic Structure

Electronic Structure Author Richard M. Martin
ISBN-10 0521782856
Release 2004-04-08
Pages 624
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Important graduate textbook in condensed matter physics by highly regarded physicist.

Electronic Structure

Electronic Structure Author Richard M. Martin
ISBN-10 9781139643658
Release 2004-04-08
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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

Electronic Structure Author Richard M. Martin
ISBN-10 0521534402
Release 2008-10-23
Pages 647
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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

Electronic Structure Calculations for Solids and Molecules Author Jorge Kohanoff
ISBN-10 9781139453486
Release 2006-06-29
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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

Atomic and Electronic Structure of Solids Author Efthimios Kaxiras
ISBN-10 0521523397
Release 2003-01-09
Pages 676
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Graduate-level textbook for physicists, chemists and materials scientists.

Density Functional Theory

Density Functional Theory Author David Sholl
ISBN-10 9781118211045
Release 2011-09-20
Pages 252
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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.

Density Functional Theory of Atoms and Molecules

Density Functional Theory of Atoms and Molecules Author Robert G. Parr
ISBN-10 9780195092769
Release 1994-05-26
Pages 333
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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.

Density Functional Theory

Density Functional Theory Author Eberhard Engel
ISBN-10 3642140904
Release 2011-02-14
Pages 149
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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.

Interacting Electrons

Interacting Electrons Author Richard M. Martin
ISBN-10 9781316558560
Release 2016-06-30
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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.

Molecular Electronic Structure Theory

Molecular Electronic Structure Theory Author Trygve Helgaker
ISBN-10 9781119019558
Release 2014-08-11
Pages 944
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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

Materials Modelling Using Density Functional Theory Author Feliciano Giustino
ISBN-10 9780199662432
Release 2014
Pages 286
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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

Introduction to Computational Chemistry Author Frank Jensen
ISBN-10 9781118825952
Release 2016-12-14
Pages 664
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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:

Dynamical Theory of Crystal Lattices

Dynamical Theory of Crystal Lattices Author Max Born
ISBN-10 9780198503699
Release 1998
Pages 420
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This is a classic exposition on the dynamics of crystal lattices, co-written by one of the founders of quantum mechanics. It deals with the general statistical mechanics of ideal lattices, and moves on to long lattice waves, thermal, and optical properties of crystals.

Understanding Machine Learning

Understanding Machine Learning Author Shai Shalev-Shwartz
ISBN-10 9781107057135
Release 2014-05-19
Pages 409
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Introduces machine learning and its algorithmic paradigms, explaining the principles behind automated learning approaches and the considerations underlying their usage.

Structural Stability of Steel

Structural Stability of Steel Author Theodore V. Galambos
ISBN-10 9780470037782
Release 2008-04-18
Pages 373
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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.

Introduction to Quantum Mechanics with Applications to Chemistry

Introduction to Quantum Mechanics with Applications to Chemistry Author Linus Pauling
ISBN-10 9780486134932
Release 2012-06-08
Pages 496
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Classic undergraduate text explores wave functions for the hydrogen atom, perturbation theory, the Pauli exclusion principle, and the structure of simple and complex molecules. Numerous tables and figures.

Basics of Qualitative Research

Basics of Qualitative Research Author Juliet Corbin
ISBN-10 9781483315683
Release 2014-11-25
Pages 456
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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.