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Density Functional Theory: A Practical Introduction 2nd edition [Kõva köide]

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(Georgia Institute of Technology, Atlanta, GA), (United States Department of Energy, National Energy Technology Laboratory in Pittsburgh, PA)
  • Formaat: Hardback, 224 pages, kõrgus x laius x paksus: 257x183x18 mm, kaal: 544 g
  • Ilmumisaeg: 19-Dec-2022
  • Kirjastus: John Wiley & Sons Inc
  • ISBN-10: 1119840864
  • ISBN-13: 9781119840862
Teised raamatud teemal:
Density Functional Theory: A Practical Introduction 2nd editionSuurem pilt
  • Formaat: Hardback, 224 pages, kõrgus x laius x paksus: 257x183x18 mm, kaal: 544 g
  • Ilmumisaeg: 19-Dec-2022
  • Kirjastus: John Wiley & Sons Inc
  • ISBN-10: 1119840864
  • ISBN-13: 9781119840862
Teised raamatud teemal:
Püsilink: https://www.kriso.ee/db/9781119840862.html
Märksõnad:
Density Functional Theory A concise and rigorous introduction to the applications of DFT calculations

In the newly revised second edition of Density Functional Theory: A Practical Introduction, the authors deliver a concise and easy-to-follow introduction to the key concepts and practical applications of density functional theory (DFT) with an emphasis on plane-wave DFT. The authors draw on decades of experience in the field, offering students from a variety of backgrounds a balanced approach between accessibility and rigor, creating a text that is highly digestible in its entirety.

This new edition:





Discusses in more detail the accuracy of DFT calculations and the choice of functionals Adds an overview of the wide range of available DFT codes Contains more examples on the use of DFT for high throughput materials calculations Puts more emphasis on computing phase diagrams and on open ensemble methods widely used in electrochemistry Is significantly extended to cover calculation beyond standard DFT, e.g., dispersion-corrected DFT, DFT+U, time-dependent DFT

Perfect for graduate students and postdoctoral candidates in physics and engineering, Density Functional Theory: A Practical Introduction will also earn a place in the libraries of researchers and practitioners in chemistry, materials science, and mechanical engineering.
Preface to the Second Edition ix
Preface to First Edition xi
About the Companion Website xiii
1 What is Density Functional Theory?
1(28)
1.1 How to Approach This Book
1(1)
1.2 Examples of DFT in Action
2(5)
1.2.1 Ammonia Synthesis by Heterogeneous Catalysis
2(1)
1.2.2 Embrittlement of Metals by Trace Impurities
3(1)
1.2.3 Materials Properties for Modeling Planetary Formation
4(1)
1.2.4 Screening Large Collections of Materials to Develop Photoanodes
5(2)
1.3 The Schrodinger Equation
7(2)
1.4 Density Functional Theory - From Wavefunctions to Electron Density
9(3)
1.5 The Exchange-Correlation Functional
12(1)
1.6 The Quantum Chemistry Tourist
13(9)
1.6.1 Localized and Spatially Extended Functions
13(2)
1.6.2 Wavefunction-Based Methods
15(1)
1.6.3 The Hartree-Fock Method
15(3)
1.6.4 Beyond Hartree-Fock
18(4)
1.7 What Can DFT Not Do?
22(1)
1.8 Density Functional Theory in Other Fields
23(1)
1.9 How to Approach This Book (Revisited)
24(1)
1.10 Which Code Should I Use?
25(4)
Further Reading
26(1)
References
27(2)
2 DFT Calculations for Simple Solids
29(10)
2.1 Periodic Structures, Supercells, and Lattice Parameters
29(2)
2.2 Face-Centered Cubic Materials
31(1)
2.3 Hexagonal Close-Packed Materials
32(3)
2.4 Crystal Structure Prediction
35(1)
2.5 Phase Transformations
35(4)
Exercises
37(1)
Further Reading
37(1)
Appendix - Calculation Details
38(1)
Reference
38(1)
3 Nuts and Bolts of DFT Calculations
39(26)
3.1 Reciprocal Space and fc-Points
40(9)
3.1.1 Plane Waves and the Brillouin Zone
40(2)
3.1.2 Integrals in fc-Space
42(1)
3.1.3 Choosing fc-Points in the Brillouin Zone
43(4)
3.1.4 Metals - Special Cases in fc-Space
47(1)
3.1.5 Summary of fc-Space
48(1)
3.2 Energy Cutoffs
49(2)
3.2.1 Pseudopotentials
50(1)
3.3 Numerical Optimization
51(7)
3.3.1 Optimization in One Dimension
52(2)
3.3.2 Optimization in More Than One Dimension
54(3)
3.3.3 What Do I Really Need to Know About Optimization?
57(1)
3.4 DFT Total Energies - An Iterative Optimization Problem
58(1)
3.5 Geometry Optimization
59(6)
3.5.1 Internal Degrees of Freedom
59(2)
3.5.2 Geometry Optimization with Constrained Atoms
61(1)
3.5.3 Optimizing Supercell Volume and Shape
61(1)
Exercises
62(1)
Further Reading
63(1)
Appendix - Calculation Details
64(1)
References
64(1)
4 Accuracy of DFT Calculations
65(16)
4.1 How Accurate are DFT Calculations?
65(4)
4.2 Choosing a Functional
69(4)
4.3 Examples of Physical Accuracy
73(4)
4.3.1 Benchmark Calculations for Molecular Systems - Energy and Geometry
74(1)
4.3.2 Benchmark Calculations for Molecular Systems - Vibrational Frequencies
75(1)
4.3.3 Crystal Structures and Cohesive Energies
75(1)
4.3.4 Adsorption Energies and Bond Strengths
76(1)
4.4 When Might DFT Fail?
77(4)
Exercises
78(1)
Further Reading
79(1)
References
79(2)
5 DFT Calculations for Surfaces of Solids
81(26)
5.1 Why Surfaces are Important
81(1)
5.2 Periodic Boundary Conditions and Slab Models
82(3)
5.3 Choosing fc-Points for Surface Calculations
85(1)
5.4 Classification of Surfaces by Miller Indices
85(3)
5.5 Surface Relaxation
88(3)
5.6 Calculation of Surface Energies
91(1)
5.7 Symmetric and Asymmetric Slab Models
92(1)
5.8 Surface Reconstruction
93(2)
5.9 Adsorbates on Surfaces
95(4)
5.9.1 Accuracy of Adsorption Energies
98(1)
5.10 Effects of Surface Coverage
99(3)
5.11 DFT Calculations for Grain Boundaries J01 Exercises
102(5)
Further Reading
103(1)
Appendix - Calculation Details
104(1)
References
105(2)
6 DFT Calculations of Vibrational Frequencies
107(16)
6.1 Isolated Molecules
107(3)
6.2 Vibrations of a Collection of Atoms
110(2)
6.3 Molecules on Surfaces
112(2)
6.4 Zero-Point Energies
114(4)
6.5 Reaction Energies at Finite Temperatures
118(1)
6.6 Phonons and Delocalized Modes
119(4)
Exercises
120(1)
Further Reading
120(1)
Appendix - Calculation Details
121(1)
Reference
122(1)
7 Calculating Rates of Chemical Processes Using Transition State Theory
123(24)
7.1 One-Dimensional Example
124(4)
7.2 Multidimensional Transition State Theory
128(3)
7.3 Finding Transition States
131(6)
7.3.1 Elastic Band Method
132(2)
7.3.2 Nudged Elastic Band Method
134(1)
7.3.3 Initializing NEB Calculations
135(2)
7.4 Finding the Right Transition States
137(2)
7.5 Connecting Individual Rates to Overall Dynamics
139(2)
7.6 Quantum Effects and Other Complications
141(6)
7.6.1 High Temperatures/Low Barriers
142(1)
7.6.2 Quantum Tunneling
142(1)
7.6.3 Zero-Point Energies
142(1)
Exercises
143(1)
Further Reading
144(1)
Appendix - Calculation Details
145(1)
Reference
146(1)
8 Predicting Equilibrium Phase Diagrams and Electrochemistry Using Open Ensemble Methods
147(18)
8.1 Stability of Bulk Metal Oxides
148(6)
8.1.1 Examples Including Disorder - Configurational Entropy
152(2)
8.2 Stability of Metal and Metal Oxide Surfaces
154(2)
8.3 DFT for Electrochemistry: The Computational Hydrogen Electrode
156(3)
8.4 Using DFT to Predict Dissolution of Solids in Electrochemical Environments
159(6)
Exercises
161(1)
Further Reading
162(1)
Appendix - Calculation Details
163(1)
References
163(2)
9 Electronic Structure and Magnetic Properties
165(12)
9.1 Electronic Density of States
165(5)
9.2 Local DOS and Atomic Charges
170(2)
9.3 Magnetism
172(5)
Exercises
174(1)
Further Reading
174(1)
Appendix - Calculation Details
175(2)
10 Ab Initio Molecular Dynamics
177(12)
10.1 Classical Molecular Dynamics
177(3)
10.1.1 Molecular Dynamics with Constant Energy
177(2)
10.1.2 Molecular Dynamics in the Canonical Ensemble
179(1)
10.1.3 Practical Aspects of Classical Molecular Dynamics
180(1)
10.2 Ab Initio Molecular Dynamics
180(2)
10.3 Applications of Ab Initio MD
182(7)
10.3.1 Exploring Structurally Complex Materials: Liquids and Amorphous Phases
182(1)
10.3.2 Exploring Complex Energy Surfaces
183(3)
Exercises
186(1)
Further Reading
186(2)
Appendix - Calculation Details
188(1)
References
188(1)
11 Methods Beyond "Standard" Calculations
189(12)
11.1 Estimating Uncertainties in DFT
189(2)
11.2 DFT+X Methods for Improved Treatment of Electron Correlation
191(3)
11.2.1 Dispersion Interactions and DFT-D
191(1)
11.2.2 Self-Interaction Error, Strongly Correlated Electron Systems and DFT+U
192(2)
11.3 Random Phase Approximation
194(2)
11.4 TD-DFT
196(1)
11.5 Larger System Sizes with Linear Scaling Methods and Classical Forceflelds
197(1)
11.6 Conclusion
197(4)
Further Reading
198(1)
References
199(2)
Index 201
David S. Sholl leads the Transformational Decarbonization Initiative at the Oak Ridge National Laboratory and is a Professor of Chemical & Biomolecular Engineering at the Georgia Institute of Technology.

Janice A. Steckel is a Physical Scientist at the United States Department of Energy, National Energy Technology Laboratory in Pittsburgh, Pennsylvania.