Density functional theory: a practical introduction
Gespeichert in:
| Hauptverfasser: | , |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Hoboken, NJ
Wiley
2009
|
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | XII, 238 S. Ill., graph. Darst. |
| ISBN: | 9780470373170 |
Internformat
MARC
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| 100 | 1 | |a Sholl, David S. |e Verfasser |4 aut | |
| 245 | 1 | 0 | |a Density functional theory |b a practical introduction |c David S. Sholl ; Janice A. Steckel |
| 264 | 1 | |a Hoboken, NJ |b Wiley |c 2009 | |
| 300 | |a XII, 238 S. |b Ill., graph. Darst. | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 650 | 4 | |a Mathematische Physik | |
| 650 | 4 | |a Density functionals | |
| 650 | 4 | |a Mathematical physics | |
| 650 | 4 | |a Quantum chemistry | |
| 650 | 0 | 7 | |a Dichtefunktionalformalismus |0 (DE-588)4258514-4 |2 gnd |9 rswk-swf |
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| 700 | 1 | |a Steckel, Janice A. |e Verfasser |4 aut | |
| 856 | 4 | 2 | |m Digitalisierung UB Bayreuth |q application/pdf |u http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=017557515&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |3 Inhaltsverzeichnis |
| 999 | |a oai:aleph.bib-bvb.de:BVB01-017557515 | ||
Datensatz im Suchindex
| _version_ | 1804139120453222400 |
|---|---|
| adam_text | CONTENTS
Preface
xi
1
What Is Density Functional Theory?
1
1.1
How to Approach This Book,
1
1.2
Examples of DFT in Action,
2
1.2.1
Ammonia Synthesis by Heterogeneous Catalysis,
2
1.2.2
Embrittlement of Metals by Trace Impurities,
4
1.2.3
Materials Properties for Modeling Planetary Formation,
6
1.3
The
Schrödinger
Equation,
7
1.4
Density Functional Theory
—
From Wave Functions to Electron
Density,
10
1.5
Exchange-Correlation Functional,
14
1.6
The Quantum Chemistry Tourist,
16
1.6.1
Localized and Spatially Extended Functions,
16
1.6.2
Wave-Function-Based Methods,
18
1.6.3
Hartree
-Fock Method,
19
1.6.4
Beyond
Hartree
-Fock,
23
1.7
What Can DFT Not Do?,
28
1.8
Density Functional Theory in Other Fields,
30
1.9
How to Approach This Book (Revisited),
30
References,
31
Further Reading.
32
vi
CONTENTS
2
DFT
Calculations for Simple Solids
35
2.1
Periodic Structures,
Supercells,
and Lattice Parameters,
35
2.2
Face-Centered Cubic Materials,
39
2.3
Hexagonal Close-Packed Materials,
41
2.4
Crystal Structure Prediction,
43
2.5
Phase Transformations,
44
Exercises,
46
Further Reading,
47
Appendix Calculation Details,
47
3
Nuts and Bolts of DFT Calculations
49
3.1
Reciprocal Space and
к
Points,
50
3.1.1
Plane Waves and the Brillouin Zone,
50
3.1.2
Integrals in
к
Space,
53
3.1.3
Choosing
к
Points in the Brillouin Zone,
55
3.1.4
Metals
—
Special Cases in
к
Space,
59
3.1.5
Summary of
к
Space,
60
3.2
Energy Cutoffs,
61
3.2.1
Pseudopotentials,
63
3.3
Numerical Optimization,
65
3.3.1
Optimization in One Dimension,
65
3.3.2
Optimization in More than One Dimension,
69
3.3.3
What Do I Really Need to Know about Optimization?,
73
3.4
DFT Total Energies
—
An Iterative Optimization Problem,
73
3.5
Geometry Optimization,
75
3.5.1
Internal Degrees of Freedom,
75
3.5.2
Geometry Optimization with Constrained Atoms,
78
3.5.3
Optimizing
Supercell
Volume and Shape,
78
Exercises.
79
References,
80
Further Reading,
80
Appendix Calculation Details,
81
4
DFT Calculations for Surfaces of Solids
83
4.1
Importance of Surfaces.
83
4.2
Periodic Boundary Conditions and Slab Models,
84
4.3
Choosing
к
Points for Surface Calculations,
87
4.4
Classification of Surfaces by Miller Indices,
88
4.5
Surface Relaxation,
94
4.6
Calculation of Surface Energies,
96
CONTENTS
vii
4.7 Symmetrie and Asymmetrie
Slab
Models, 98
4.8
Surface Reconstruction,
100
4.9
Adsorbates on Surfaces,
103
4.9.1
Accuracy of Adsorption Energies,
106
4.10
Effects of Surface Coverage,
107
Exercises,
110
References,
111
Further Reading, 111
Appendix Calculation Details,
112
5
DFT Calculations of Vibrational Frequencies
113
5.1
Isolated Molecules,
114
5.2
Vibrations of a Collection of Atoms,
117
5.3
Molecules on Surfaces,
120
5.4
Zero-Point Energies,
122
5.5
Phonons and Delocalized Modes,
127
Exercises,
128
Reference,
128
Further Reading,
128
Appendix Calculation Details,
129
6
Calculating Rates of Chemical Processes Using
Transition State Theory
131
6.1
One-Dimensional Example,
132
6.2
Multidimensional Transition State Theory,
139
6.3
Finding Transition States,
142
6.3.1
Elastic Band Method,
144
6.3.2
Nudged Elastic Band Method,
145
6.3.3
Initializing NEB Calculations,
147
6.4
Finding the Right Transition States,
150
6.5
Connecting Individual Rates to Overall Dynamics,
153
6.6
Quantum Effects and Other Complications,
156
6.6.1
High Temperatures/Low Barriers,
156
6.6.2
Quantum Tunneling,
157
6.6.3
Zero-Point Energies,
157
Exercises,
158
Reference.
159
Further Reading.
159
Appendix Calculation Details.
160
viii CONTENTS
7
Equilibrium Phase Diagrams from
Ab Initio
Thermodynamics
163
7.1
Stability of Bulk Metal Oxides,
164
7.1.1
Examples Including Disorder
—
Configurational
Entropy,
169
7.2
Stability of Metal and Metal Oxide Surfaces,
172
7.3
Multiple Chemical Potentials and Coupled Chemical
Reactions,
174
Exercises,
175
References,
176
Further Reading,
176
Appendix Calculation Details,
177
8
Electronic Structure and Magnetic Properties
179
8.1
Electronic Density of States,
179
8.2
Local Density of States and Atomic Charges,
186
8.3
Magnetism,
188
Exercises,
190
Further Reading,
191
Appendix Calculation Details,
192
9 Ab
Initio Molecular Dynamics
193
9.1
Classical Molecular Dynamics,
193
9.1.1
Molecular Dynamics with Constant
Energy,
193
9.1.2
Molecular Dynamics in the Canonical
Ensemble,
196
9.1.3
Practical Aspects of Classical Molecular
Dynamics,
197
9.2 Ab
Initio Molecular Dynamics,
198
9.3
Applications of
Ab
Initio Molecular Dynamics,
201
9.3.1
Exploring Structurally Complex Materials:
Liquids and Amorphous Phases,
201
9.3.2
Exploring Complex Energy Surfaces,
204
Exercises,
207
Reference,
207
Further Reading,
207
Appendix Calculation Details.
208
CONTENTS ix
10
Accuracy and Methods beyond Standard Calculations
209
10.1
How Accurate Are DFT Calculations?,
209
10.2
Choosing a Functional,
215
10.3
Examples of Physical Accuracy,
220
10.3.1
Benchmark Calculations for Molecular
Systems
—
Energy and Geometry,
220
10.3.2
Benchmark Calculations for Molecular
Systems
—
Vibrational Frequencies,
221
10.3.3
Crystal Structures and Cohesive Energies,
222
10.3.4
Adsorption Energies and Bond Strengths,
223
10.4
DFT+X Methods for Improved Treatment of Electron
Correlation,
224
10.4.1
Dispersion Interactions and DFT-D,
225
10.4.2
Self-Interaction Error, Strongly Correlated Electron
Systems, and DFT+U,
227
10.5
Larger System Sizes with Linear Scaling Methods and Classical
Force Fields,
229
10.6
Conclusion,
230
References,
231
Further Reading,
232
Index
235
|
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| language | English |
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| spelling | Sholl, David S. Verfasser aut Density functional theory a practical introduction David S. Sholl ; Janice A. Steckel Hoboken, NJ Wiley 2009 XII, 238 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Mathematische Physik Density functionals Mathematical physics Quantum chemistry Dichtefunktionalformalismus (DE-588)4258514-4 gnd rswk-swf Dichtefunktionalformalismus (DE-588)4258514-4 s DE-604 Steckel, Janice A. Verfasser aut Digitalisierung UB Bayreuth application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=017557515&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Sholl, David S. Steckel, Janice A. Density functional theory a practical introduction Mathematische Physik Density functionals Mathematical physics Quantum chemistry Dichtefunktionalformalismus (DE-588)4258514-4 gnd |
| subject_GND | (DE-588)4258514-4 |
| title | Density functional theory a practical introduction |
| title_auth | Density functional theory a practical introduction |
| title_exact_search | Density functional theory a practical introduction |
| title_full | Density functional theory a practical introduction David S. Sholl ; Janice A. Steckel |
| title_fullStr | Density functional theory a practical introduction David S. Sholl ; Janice A. Steckel |
| title_full_unstemmed | Density functional theory a practical introduction David S. Sholl ; Janice A. Steckel |
| title_short | Density functional theory |
| title_sort | density functional theory a practical introduction |
| title_sub | a practical introduction |
| topic | Mathematische Physik Density functionals Mathematical physics Quantum chemistry Dichtefunktionalformalismus (DE-588)4258514-4 gnd |
| topic_facet | Mathematische Physik Density functionals Mathematical physics Quantum chemistry Dichtefunktionalformalismus |
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