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1.

図書
図書
1. 密度汎関数理論入門 : 理論とその応用
D.S.ショール, J.A.ステッケル共著 ; 佐々木泰造, 末原茂共訳
出版情報: 京都 : 吉岡書店, 2014.11  v, 276p ; 21cm
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2.

電子ブック
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2. Density functional theory : a practical introduction (: electronic bk)
David S. Sholl, Janice A. Steckel
出版情報: [S.l.] : Wiley Online Library  1 online resource (xii, 238 p.)
所蔵情報: loading…
目次情報: 続きを見る
What is Density Functional Theory? / Chapter 1：
How To Approach This Book / 1.1：
Examples of DFT in Action / 1.2：
The Schr_dinger Equation / 1.3：
Density Functional Theory - From Wavefunctions to Electron Density / 1.4：
The Exchange-Correlation Functional / 1.5：
The Quantum Chemistry Tourist / 1.6：
What Can't DFT Do? / 1.7：
Density Functional Theory in Other Fields / 1.8：
How To Approach This Book (Revisited) / 1.9：
DFT Calculations for Simple Solids / Chapter 2：
Periodic Structures, Supercells, and Lattice Parameters / 2.1：
Face Centered Cubic Materials / 2.2：
Hexagonal Close Packed Materials / 2.3：
Crystal Structure Prediction / 2.4：
Phase Transformations / 2.5：
Nuts and Bolts of DFT Calculations / Chapter 3：
Reciprocal Space and k-points / 3.1：
Energy Cutoffs / 3.2：
Numerical Optimization / 3.3：
DFT Total Energies - An Iterative Optimization Problem / 3.4：
Geometry Optimization / 3.5：
DFT Calculations for Surfaces of Solids / Chapter 4：
Why Surfaces Are Important / 4.1：
Periodic Boundary Conditions and Slab Models / 4.2：
Choosing k-points for Surface Calculations / 4.3：
Classification of Surfaces by Miller Indices / 4.4：
Surface Relaxation / 4.5：
Calculation of Surface Energies / 4.6：
Symmetric and Asymmetric Slab Models / 4.7：
Surface Reconstruction / 4.8：
Adsorbates on Surfaces / 4.9：
Effects of Surface Coverage / 4.10：
DFT Calculations of Vibrational Frequencies / Chapter 5：
Isolated Molecules / 5.1：
Vibrations of Collections of Atoms / 5.2：
Molecules on Surfaces / 5.3：
Zero Point Energies / 5.4：
Phonons and Delocalized Modes / 5.5：
Calculating Rates of Chemical Processes Using Transition State Theory / Chapter 6：
A One-Dimensional Example / 6.1：
Multi-dimensional Transition State Theory / 6.2：
Finding Transition States / 6.3：
Finding the Right Transition State / 6.4：
Connecting Individual Rates to Overall Dynamics / 6.5：
Quantum Effects and Other Complications / 6.6：
Equilibrium Phase Diagrams From Ab Initio Thermodynamics / Chapter 7：
Stability of Bulk Metal Oxides / 7.1：
Stability of Metal and Metal Oxide Surfaces / 7.2：
Multiple Chemical Potentials and Coupled Chemical Potentials / 7.3：
Electronic Structure and Magnetic Properties / Chapter 8：
Electronic Density of States / 8.1：
Local DOS and Atomic Charges / 8.2：
Magnetism / 8.3：
Ab Initio Molecular Dynamics / Chapter 9：
Classical Molecular Dynamics / 9.1：
Applications of Ab Initio Molecular Dynamics / 9.2：
Accuracy and Methods Beyond "Standard" Calculations / Chapter 10：
How Accurate Are DFT Calculations? / 10.1：
Choosing A Functional / 10.2：
Examples of Physical Accuracy / 10.3：
DFT+X Methods for Improved Treatment of Electron Correlations / 10.4：
Large System Sizes With Linear Scaling Methods and Classical Forcefields / 10.5：
Conclusion / 10.6：
The Schrödinger Equation
Preface
What Is Density Functional Theory? / 1：
How to Approach This Book
Ammonia Synthesis by Heterogeneous Catalysis / 1.2.1：
Embrittlement of Metals by Trace Impurities / 1.2.2：
Materials Properties for Modeling Planetary Formation / 1.2.3：
Density Functional Theory-From Wave Functions to Electron Density
Exchange-Correlation Functional
Localized and Spatially Extended Functions / 1.6.1：
Wave-Function-Based Methods / 1.6.2：
Hartree-Fock Method / 1.6.3：
Beyond Hartree-Fock / 1.6.4：
What Can DFT Not Do?
How to Approach This Book (Revisited)
References
Further Reading
Face-Centered Cubic Materials / 2：
Hexagonal Close-Packed Materials
Exercises
Appendix Calculation Details
Reciprocal Space and k Points / 3：
Plane Waves and the Brillouin Zone / 3.1.1：
Integrals in k Space / 3.1.2：
Choosing k Points in the Brillouin Zone / 3.1.3：
Metals-Special Cases in k Space / 3.1.4：
Summary of k Space / 3.1.5：
Pseudopotentials / 3.2.1：
Optimization in One Dimension / 3.3.1：
Optimization in More than One Dimension / 3.3.2：
What Do I Really Need to Know about Optimization? / 3.3.3：
DFT Total Energies-An Iterative Optimization Problem
Internal Degrees of Freedom / 3.5.1：
Geometry Optimization with Constrained Atoms / 3.5.2：
Optimizing Supercell Volume and Shape / 3.5.3：
Importance of Surfaces / 4：
Choosing k Points for Surface Calculations
Absorbates on Surfaces
Accuracy of Adsorption Energies / 4.9.1：
Vibrations of a Collection of Atoms / 5：
Zero-Point Energies
Reference
One-Dimensional Example / 6：
Multidimensional Transition State Theory
Elastic Band Method / 6.3.1：
Nudged Elastic Band Method / 6.3.2：
Initializing NEB Calculations / 6.3.3：
Finding the Right Transition States
High Temperatures/Low Barriers / 6.6.1：
Quantum Tunneling / 6.6.2：
Equilibrium Phase Diagrams from Ab Initio Thermodynamics / 6.6.3：
Examples Including Disorder-Configurational Entropy / 7.1.1：
Multiple Chemical Potentials and Coupled Chemical Reactions
Local Density of States and Atomic Charges / 8：
Molecular Dynamics with Constant Energy / 9：
Molecular Dynamics in the Canonical Ensemble / 9.1.2：
Practical Aspects of Classical Molecular Dynamics / 9.1.3：
Exploring Structurally Complex Materials: Liquids and Amorphous Phases / 9.3.1：
Exploring Complex Energy Surfaces / 9.3.2：
Accuracy and Methods beyond "Standard" Calculations / 10：
Choosing a Functional
Benchmark Calculations for Molecular Systems-Energy and Geometry / 10.3.1：
Benchmark Calculations for Molecular Systems-Vibrational Frequencies / 10.3.2：
Crystal Structures and Cohesive Energies / 10.3.3：
Adsorption Energies and Bond Strengths / 10.3.4：
DFT + X Methods for Improved Treatment of Electron Correlation
Dispersion Interactions and DFT-D / 10.4.1：
Self-Interaction Error, Strongly Correlated Electron Systems, and DFT+U / 10.4.2：
Larger System Sizes with Linear Scaling Methods and Classical Force Fields
Index
What is Density Functional Theory? / Chapter 1：
How To Approach This Book / 1.1：
Examples of DFT in Action / 1.2：
3.

図書
図書
3. Density functional theory : a practical introduction
David S. Sholl, Janice A. Steckel
出版情報: Hoboken, N.J. : Wiley, c2009  xii, 238 p. ; 25 cm
所蔵情報: loading…
目次情報: 続きを見る
Preface
What Is Density Functional Theory? / 1：
How to Approach This Book / 1.1：
Examples of DFT in Action / 1.2：
Ammonia Synthesis by Heterogeneous Catalysis / 1.2.1：
Embrittlement of Metals by Trace Impurities / 1.2.2：
Materials Properties for Modeling Planetary Formation / 1.2.3：
The Schrödinger Equation / 1.3：
Density Functional Theory-From Wave Functions to Electron Density / 1.4：
Exchange-Correlation Functional / 1.5：
The Quantum Chemistry Tourist / 1.6：
Localized and Spatially Extended Functions / 1.6.1：
Wave-Function-Based Methods / 1.6.2：
Hartree-Fock Method / 1.6.3：
Beyond Hartree-Fock / 1.6.4：
What Can DFT Not Do? / 1.7：
Density Functional Theory in Other Fields / 1.8：
How to Approach This Book (Revisited) / 1.9：
References
Further Reading
DFT Calculations for Simple Solids / 2：
Periodic Structures, Supercells, and Lattice Parameters / 2.1：
Face-Centered Cubic Materials / 2.2：
Hexagonal Close-Packed Materials / 2.3：
Crystal Structure Prediction / 2.4：
Phase Transformations / 2.5：
Exercises
Appendix Calculation Details
Nuts and Bolts of DFT Calculations / 3：
Reciprocal Space and k Points / 3.1：
Plane Waves and the Brillouin Zone / 3.1.1：
Integrals in k Space / 3.1.2：
Choosing k Points in the Brillouin Zone / 3.1.3：
Metals-Special Cases in k Space / 3.1.4：
Summary of k Space / 3.1.5：
Energy Cutoffs / 3.2：
Pseudopotentials / 3.2.1：
Numerical Optimization / 3.3：
Optimization in One Dimension / 3.3.1：
Optimization in More than One Dimension / 3.3.2：
What Do I Really Need to Know about Optimization? / 3.3.3：
DFT Total Energies-An Iterative Optimization Problem / 3.4：
Geometry Optimization / 3.5：
Internal Degrees of Freedom / 3.5.1：
Geometry Optimization with Constrained Atoms / 3.5.2：
Optimizing Supercell Volume and Shape / 3.5.3：
DFT Calculations for Surfaces of Solids / 4：
Importance of Surfaces / 4.1：
Periodic Boundary Conditions and Slab Models / 4.2：
Choosing k Points for Surface Calculations / 4.3：
Classification of Surfaces by Miller Indices / 4.4：
Surface Relaxation / 4.5：
Calculation of Surface Energies / 4.6：
Symmetric and Asymmetric Slab Models / 4.7：
Surface Reconstruction / 4.8：
Absorbates on Surfaces / 4.9：
Accuracy of Adsorption Energies / 4.9.1：
Effects of Surface Coverage / 4.10：
DFT Calculations of Vibrational Frequencies / 5：
Isolated Molecules / 5.1：
Vibrations of a Collection of Atoms / 5.2：
Molecules on Surfaces / 5.3：
Zero-Point Energies / 5.4：
Phonons and Delocalized Modes / 5.5：
Reference
Calculating Rates of Chemical Processes Using Transition State Theory / 6：
One-Dimensional Example / 6.1：
Multidimensional Transition State Theory / 6.2：
Finding Transition States / 6.3：
Elastic Band Method / 6.3.1：
Nudged Elastic Band Method / 6.3.2：
Initializing NEB Calculations / 6.3.3：
Finding the Right Transition States / 6.4：
Connecting Individual Rates to Overall Dynamics / 6.5：
Quantum Effects and Other Complications / 6.6：
High Temperatures/Low Barriers / 6.6.1：
Quantum Tunneling / 6.6.2：
Equilibrium Phase Diagrams from Ab Initio Thermodynamics / 6.6.3：
Stability of Bulk Metal Oxides / 7.1：
Examples Including Disorder-Configurational Entropy / 7.1.1：
Stability of Metal and Metal Oxide Surfaces / 7.2：
Multiple Chemical Potentials and Coupled Chemical Reactions / 7.3：
Electronic Structure and Magnetic Properties / 8：
Electronic Density of States / 8.1：
Local Density of States and Atomic Charges / 8.2：
Magnetism / 8.3：
Ab Initio Molecular Dynamics / 9：
Classical Molecular Dynamics / 9.1：
Molecular Dynamics with Constant Energy / 9.1.1：
Molecular Dynamics in the Canonical Ensemble / 9.1.2：
Practical Aspects of Classical Molecular Dynamics / 9.1.3：
Applications of Ab Initio Molecular Dynamics / 9.2：
Exploring Structurally Complex Materials: Liquids and Amorphous Phases / 9.3.1：
Exploring Complex Energy Surfaces / 9.3.2：
Accuracy and Methods beyond "Standard" Calculations / 10：
How Accurate Are DFT Calculations? / 10.1：
Choosing a Functional / 10.2：
Examples of Physical Accuracy / 10.3：
Benchmark Calculations for Molecular Systems-Energy and Geometry / 10.3.1：
Benchmark Calculations for Molecular Systems-Vibrational Frequencies / 10.3.2：
Crystal Structures and Cohesive Energies / 10.3.3：
Adsorption Energies and Bond Strengths / 10.3.4：
DFT + X Methods for Improved Treatment of Electron Correlation / 10.4：
Dispersion Interactions and DFT-D / 10.4.1：
Self-Interaction Error, Strongly Correlated Electron Systems, and DFT+U / 10.4.2：
Larger System Sizes with Linear Scaling Methods and Classical Force Fields / 10.5：
Conclusion / 10.6：
Index
Preface
What Is Density Functional Theory? / 1：
How to Approach This Book / 1.1：
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