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Book
1 online resource (xii, 238 p.) : ill.
  • Chapter 1: What is Density Functional Theory? 1.1 How To Approach This Book. 1.2 Examples of DFT in Action. 1.3 The Schrodinger Equation. 1.4 Density Functional Theory - From Wavefunctions to Electron Density. 1.5 The Exchange-Correlation Functional. 1.6 The Quantum Chemistry Tourist. 1.7 What Can't DFT Do?. 1.8 Density Functional Theory in Other Fields. 1.9 How To Approach This Book (Revisited). Chapter 2: DFT Calculations for Simple Solids. 2.1 Periodic Structures, Supercells, and Lattice Parameters. 2.2 Face Centered Cubic Materials. 2.3 Hexagonal Close Packed Materials. 2.4 Crystal Structure Prediction. 2.5 Phase Transformations. Chapter 3: Nuts and Bolts of DFT Calculations. 3.1 Reciprocal Space and k-points. 3.2 Energy Cutoffs. 3.3 Numerical Optimization. 3.4 DFT Total Energies - An Iterative Optimization Problem. 3.5 Geometry Optimization. Chapter 4: DFT Calculations for Surfaces of Solids. 4.1 Why Surfaces Are Important. 4.2 Periodic Boundary Conditions and Slab Models. 4.3 Choosing k-points for Surface Calculations. 4.4 Classification of Surfaces by Miller Indices. 4.5 Surface Relaxation. 4.6 Calculation of Surface Energies. 4.7 Symmetric and Asymmetric Slab Models. 4.8 Surface Reconstruction. 4.9 Adsorbates on Surfaces. 4.10 Effects of Surface Coverage. Chapter 5: DFT Calculations of Vibrational Frequencies. 5.1 Isolated Molecules. 5.2 Vibrations of Collections of Atoms. 5.3 Molecules on Surfaces. 5.4 Zero Point Energies. 5.5 Phonons and Delocalized Modes. Chapter 6: Calculating Rates of Chemical Processes Using Transition State Theory. 6.1 A One-Dimensional Example. 6.2 Multi-dimensional Transition State Theory. 6.3 Finding Transition States. 6.4 Finding the Right Transition State. 6.5 Connecting Individual Rates to Overall Dynamics. 6.6 Quantum Effects and Other Complications. Chapter 7: Equilibrium Phase Diagrams From Ab Initio Thermodynamics. 7.1 Stability of Bulk Metal Oxides. 7.2 Stability of Metal and Metal Oxide Surfaces. 7.3 Multiple Chemical Potentials and Coupled Chemical Potentials. Chapter 8: Electronic Structure and Magnetic Properties. 8.1 Electronic Density of States. 8.2 Local DOS and Atomic Charges. 8.3 Magnetism. Chapter 9: Ab Initio Molecular Dynamics. 9.1 Classical Molecular Dynamics. 9.2 Ab Initio Molecular Dynamics. 9.3 Applications of Ab Initio Molecular Dynamics. Chapter 10: Accuracy and Methods Beyond "Standard" Calculations. 10.1 How Accurate Are DFT Calculations? 10.2 Choosing A Functional. 10.3 Examples of Physical Accuracy. 10.4 DFT+X Methods for Improved Treatment of Electron Correlations. 10.5 Large System Sizes With Linear Scaling Methods and Classical Forcefields. 10.6 Conclusion.
  • (source: Nielsen Book Data)9780470373170 20160604
This resource provides a brief, readable introduction to the key concepts and practical applications of density functional theory (DFT), at a level suitable for individuals from a variety of scientific backgrounds whom have never performed DFT calculations before. It includes numerous exercises and worked examples for self study, as well as lists of references to more detailed sources for the topics covered. The text is especially well-suited for students and researchers who want to use DFT in their work, but who do not require extensive knowledge of theory and mathematical details.
(source: Nielsen Book Data)9780470373170 20160604
eReserve
MATSCI-331-01
Book
xxiii, 624 p. : ill. ; 26 cm.
  • Preface-- Acknowledgements-- Notation-- Part I. Overview and Background Topics: 1. Introduction-- 2. Overview-- 3. Theoretical background-- 4. Periodic solids and electron bands-- 5. Uniform electron gas and simple metals-- Part II. Density Functional Theory: 6. Density functional theory: foundations-- 7. The Kohn-Sham ansatz-- 8. Functionals for exchange and correlation-- 9. Solving the Kohn-Sham equations-- Part III. Important Preliminaries on Atoms: 10. Electronic structure of atoms-- 11. Pseudopotentials-- Part IV. Determination of Electronic Structure, The Three Basic Methods: 12. Plane waves and grids: basics-- 13. Plane waves and grids: full calculations-- 14. Localized orbitals: tight binding-- 15. Localized orbitals: full calculations-- 16. Augmented functions: APW, KKR, MTO-- 17. Augmented functions: linear methods-- Part V. Predicting Properties of Matter from Electronic Structure - Recent Developments: 18. Quantum molecular dynamics (QMD)-- 19. Response functions: photons, magnons ...-- 20. Excitation spectra and optical properties-- 21. Wannier functions-- 22. Polarization, localization and Berry's phases-- 23. Locality and linear scaling O (N) methods-- 24. Where to find more-- Appendixes-- References-- Index.
  • (source: Nielsen Book Data)9780521782852 20160528
The study of the electronic structure of materials is at a momentous stage, with new algorithms and computational methods and rapid advances in basic theory. Many properties of materials can now be determined directly from the fundamental equations for the electrons, providing new 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.
(source: Nielsen Book Data)9780521782852 20160528
Cambridge Core Access limited to one user.
Engineering Library (Terman), eReserve
MATSCI-331-01
Book
xx, 676 p. : ill. ; 26 cm.
  • Preface-- Acknowledgements-- Part I. Crystalline Solids: 1. Atomic structure of crystals-- 2. The single-particle approximation-- 3. Electrons in crystal potential-- 4. Band structure of crystals-- 5. Applications of band theory-- 6. Lattice vibrations-- 7. Magnetic behaviour of solids-- 8. Superconductivity-- Part II. Defects, Non-Crystalline Solids and Finite Structures: 9. Defects I: point defects-- 10. Defects II: line defects-- 11. Defects III: surfaces and interfaces-- 12. Non-crystalline solids-- 13. Finite structures-- Part III. Appendices: A. Elements of classical electrodynamics-- B. Elements of quantum mechanics-- C. Elements of thermodynamics-- D. Elements of statistical mechanics-- E. Elements of elasticity theory-- F. The Madelung energy-- G. Mathematical tools-- H. Nobel Prize citations-- I. Units and symbols-- References-- Index.
  • (source: Nielsen Book Data)9780521810104 20160528
This text is a modern treatment of the theory of solids. The core of the book deals with the physics of electron and phonon states in crystals and how they determine the structure and properties of the solid. The discussion uses density functional theory as a starting point and covers electronic and optical phenomena, magnetism and superconductivity. There is also an extensive treatment of defects in solids, including point defects, dislocations, surfaces and interfaces. A number of modern topics where the theory of solids applies are also explored, including quasicrystals, amorphous solids, polymers, metal and semiconductor clusters, carbon nanotubes and biological macromolecules. Numerous examples are presented in detail and each chapter is accompanied by problems and suggested further readings. An extensive set of appendices provides all the necessary background for deriving all the results discussed in the main body of the text.
(source: Nielsen Book Data)9780521810104 20160528
Engineering Library (Terman), eReserve
MATSCI-331-01
Book
xxii, 638 p. : ill. ; 24 cm.
"Understanding Molecular Simulation: From Algorithms to Applications" explains the physics behind the 'recipes' of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly - current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: transition path sampling and diffusive barrier crossing to simulaterare events; dissipative particle dynamic as a course-grained simulation technique; novel schemes to compute the long-ranged forces; Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations; multiple-time step algorithms as an alternative for constraints; defects in solids; the pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules; and, parallel tempering for glassy Hamiltonians. Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.
(source: Nielsen Book Data)9780122673511 20160528
Engineering Library (Terman), eReserve
MATSCI-331-01
Book
xxvi, 780 p. : ill. ; 25 cm.
  • Part I. Thinking About the Material World: 1. Idealizing material response-- 2. Continuum mechanics revisited-- 3. Quantum and statistical mechanics revisited-- Part II. Energetics of Crystalline Solids: 4. Energetic description of cohesion in solids-- 5. Thermal and elastic properties of crystals-- 6. Structural energies and phase diagrams-- Part III. Geometric Structures in Solids: Defects and Microstructure: 7. Point defects in solids-- 8. Line defects in solids-- 9. Wall defects in solids-- 10. Microstructure and its evolution-- Part IV. Facing the Multiscale Challenge of Real Material Behavior: 11. Points, lines and walls: defect interactions and material response-- 12. Bridging scales: effective theory construction-- 13. Universality and specificity in materials.
  • (source: Nielsen Book Data)9780521793575 20160528
Materials science has emerged as one of the central pillars of the modern physical sciences and engineering, and is now even beginning to claim a role in the biological sciences. A central tenet in the analysis of materials is the structure-property paradigm, which proposes a direct connection between the geometric structures within a material and its properties. The increasing power of high-speed computation has had a major impact on theoretical materials science and has permitted the systematic examination of this connection between structure and properties. In this graduate textbook, Rob Phillips examines the various methods that have been used in the study of crystals, defects and microstructures and that have made such computations possible. A second key theme is the presentation of recent efforts that have been developed to treat problems involving either multiple spatial or temporal scales simultaneously.
(source: Nielsen Book Data)9780521793575 20160528
Engineering Library (Terman), eReserve
MATSCI-331-01
Book
xix, 385 p. : ill. ; 24 cm.
  • Introduction-- Statistical mechanics-- Molecular dynamics-- Monte Carlo methods-- Some tricks of the trade-- How to analyse the results-- Advanced simulation techniques-- Non-equilibrium molecular dynamics-- Brownian dynamics-- Quantum simulations-- Some applications-- Appendix A: Computers and computer simulation-- Appendix B: Reduced units-- Appendix C: Calculation of forces and torques-- Appendix D: Fourier transforms-- Appendix E: The gear predictor - corrector-- Appendix F: Programs on microfiche-- Appendix G: Random numbers-- References-- Index.
  • (source: Nielsen Book Data)9780198553755 20160528
  • Introduction-- Statistical mechanics-- Molecular dynamics-- Monte Carlo methods-- Some tricks of the trade-- How to analyse the results-- Advanced simulation techniques-- Non-equilibrium molecular dynamics-- Brownian dynamics-- Quantum simulations-- Some applications-- Appendices-- References-- Index.
  • (source: Nielsen Book Data)9780198556459 20160528
Computer simulation is an essential tool in studying the chemistry and physics of liquids. Simulations allow us to develop models and to test them against experimental data. They can be used to evaluate approximate theories of liquids, and to provide detailed information on the structure and dynamics of model liquids at the molecular level. This book is an introduction and practical guide to the molecular dynamics and Monte Carlo methods. The first four chapters describe these methods in detail, and provide the essential background in intermolecular forces and statistical mechanics. Chapters 5 and 6 emphasise the practical aspects of writing efficient programs and analysing the simulation results. The remaining chapters cover advanced techniques, non-equilibrium methods, Brownian dynamics, quantum simulations, and some important applications. FORTRAN code is presented in the text and on the microfiche included with the book. Computational chemists and physicists; chemical engineers; computer scientists.
(source: Nielsen Book Data)9780198553755 20160528
Engineering Library (Terman)
MATSCI-331-01