- 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
(source: Nielsen Book Data)9780470373170 20160604
- 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
(source: Nielsen Book Data)9780470373170 20160604
onlinelibrary.wiley.com
- onlinelibrary.wiley.com
- site.ebrary.com ebrary
- dx.doi.org Wiley Online Library
- Google Books (Full view)
eReserve
eReserve | Status |
---|---|
Instructor's copy | |
(no call number) | Unknown |
MATSCI-331-01
- Course
- MATSCI-331-01 -- Atom-based computational methods for materials
- Instructor(s)
- Reed, Evan J
- 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
(source: Nielsen Book Data)9780521782852 20160528
- 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
(source: Nielsen Book Data)9780521782852 20160528
Cambridge Core Access limited to one user.
- Cambridge Core Access limited to one user.
- Safari Books Online
- Google Books (Full view)
Engineering Library (Terman), eReserve
Engineering Library (Terman) | Status |
---|---|
On reserve: Ask at circulation desk | |
QC176.8 .E4 M368 2004 | Unknown 2-hour loan |
QC176.8 .E4 M368 2004 | Unknown 2-hour loan |
eReserve | Status |
---|---|
Instructor's copy | |
(no call number) | Unknown |
MATSCI-331-01
- Course
- MATSCI-331-01 -- Atom-based computational methods for materials
- Instructor(s)
- Reed, Evan J
- 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
(source: Nielsen Book Data)9780521810104 20160528
- 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
(source: Nielsen Book Data)9780521810104 20160528
Engineering Library (Terman), eReserve
Engineering Library (Terman) | Status |
---|---|
On reserve: Ask at circulation desk | |
QC176 .K38 2003 | Unknown 2-hour loan |
eReserve | Status |
---|---|
Instructor's copy | |
(no call number) | Unknown |
MATSCI-331-01
- Course
- MATSCI-331-01 -- Atom-based computational methods for materials
- Instructor(s)
- Reed, Evan J
- 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
(source: Nielsen Book Data)9780122673511 20160528
"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
(source: Nielsen Book Data)9780122673511 20160528
www.sciencedirect.com ScienceDirect
- www.sciencedirect.com ScienceDirect
- www.myilibrary.com MyiLibrary
- Google Books (Full view)
Engineering Library (Terman), eReserve
Engineering Library (Terman) | Status |
---|---|
On reserve: Ask at circulation desk | |
QD461 .F86 2002 | Unknown 2-hour loan |
eReserve | Status |
---|---|
Instructor's copy | |
(no call number) | Unknown |
MATSCI-331-01
- Course
- MATSCI-331-01 -- Atom-based computational methods for materials
- Instructor(s)
- Reed, Evan J
- 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
(source: Nielsen Book Data)9780521793575 20160528
- 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
(source: Nielsen Book Data)9780521793575 20160528
www.myilibrary.com MyiLibrary
- www.myilibrary.com MyiLibrary
- site.ebrary.com ebrary
- Google Books (Full view)
Engineering Library (Terman), eReserve
Engineering Library (Terman) | Status |
---|---|
On reserve: Ask at circulation desk | |
QD921 .P44 2001 | Unknown 2-hour loan |
eReserve | Status |
---|---|
Instructor's copy | |
(no call number) | Unknown |
MATSCI-331-01
- Course
- MATSCI-331-01 -- Atom-based computational methods for materials
- Instructor(s)
- Reed, Evan J
6. Computer simulation of liquids [1989 - ]
- 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
(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-- 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
(source: Nielsen Book Data)9780198553755 20160528
Engineering Library (Terman)
Engineering Library (Terman) | Status |
---|---|
On reserve: Ask at circulation desk | |
QC145.2 .A43 1989 | Unknown 4-hour loan |
QC145.2 .A43 1989 | Unknown 4-hour loan |
QC145.2 .A43 1989 | Unknown 4-hour loan |
QC145.2 .A43 1989 | Unknown 4-hour loan |
MATSCI-331-01
- Course
- MATSCI-331-01 -- Atom-based computational methods for materials
- Instructor(s)
- Reed, Evan J