Preface |
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xix | |
Acknowledgments |
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xxiv | |
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xxvi | |
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Part I Overview and Background Topics |
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1 | (14) |
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1.1 Quantum Theory and the Origins of Electronic Structure |
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2 | (1) |
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1.2 Why Is the Independent-Electron Picture So Successful? |
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3 | (4) |
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1.3 Emergence of Quantitative Calculations |
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7 | (3) |
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1.4 The Greatest Challenge: Electron Interaction and Correlation |
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10 | (1) |
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1.5 Density Functional Theory |
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11 | (1) |
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1.6 Electronic Structure Is Now an Essential Part of Research |
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11 | (1) |
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12 | (1) |
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1.8 Topology of Electronic Structure |
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13 | (2) |
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15 | (45) |
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2.1 Electronic Structure and the Properties of Matter |
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15 | (2) |
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2.2 Electronic Ground State: Bonding and Characteristic Structures |
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17 | (2) |
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2.3 Volume or Pressure As the Most Fundamental Variable |
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19 | (2) |
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2.4 How Good Is DFT for Calculation of Structures? |
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21 | (2) |
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2.5 Phase Transitions under Pressure |
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23 | (3) |
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2.6 Structure Prediction: Nitrogen Solids and Hydrogen Sulfide Superconductors at High Pressure |
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26 | (5) |
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2.7 Magnetism and Electron-Electron Interactions |
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31 | (2) |
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2.8 Elasticity: Stress-Strain Relations |
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33 | (2) |
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2.9 Phonons and Displacive Phase Transitions |
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35 | (3) |
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2.10 Thermal Properties: Solids, Liquids, and Phase Diagrams |
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38 | (6) |
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2.11 Surfaces and Interfaces |
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44 | (3) |
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2.12 Low-Dimensional Materials and van der Waals Heterostructures |
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47 | (1) |
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2.13 Nanomaterials: Between Molecules and Condensed Matter |
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48 | (2) |
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2.14 Electronic Excitations: Bands and Bandgaps |
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50 | (4) |
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2.15 Electronic Excitations and Optical Spectra |
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54 | (3) |
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2.16 Topological Insulators |
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57 | (1) |
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2.17 The Continuing Challenge: Electron Correlation |
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57 | (3) |
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60 | (21) |
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3.1 Basic Equations for Interacting Electrons and Nuclei |
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60 | (4) |
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3.2 Coulomb Interaction in Condensed Matter |
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64 | (1) |
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3.3 Force and Stress Theorems |
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65 | (2) |
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3.4 Generalized Force Theorem and Coupling Constant Integration |
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67 | (1) |
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3.5 Statistical Mechanics and the Density Matrix |
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68 | (1) |
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3.6 Independent-Electron Approximations |
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69 | (5) |
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3.7 Exchange and Correlation |
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74 | (7) |
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78 | (3) |
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4 Periodic Solids and Electron Bands |
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81 | (28) |
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4.1 Structures of Crystals: Lattice + Basis |
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81 | (9) |
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4.2 Reciprocal Lattice and Brillouin Zone |
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90 | (4) |
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4.3 Excitations and the Bloch Theorem |
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94 | (4) |
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4.4 Time-Reversal and Inversion Symmetries |
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98 | (2) |
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100 | (1) |
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4.6 Integration over the Brillouin Zone and Special Points |
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101 | (4) |
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105 | (4) |
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106 | (3) |
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5 Uniform Electron Gas and sp-Bonded Metals |
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109 | (20) |
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109 | (2) |
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5.2 Noninteracting and Hartree-Fock Approximations |
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111 | (6) |
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5.3 Correlation Hole and Energy |
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117 | (4) |
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5.4 Binding in sp-Bonded Metals |
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121 | (1) |
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5.5 Excitations and the Lindhard Dielectric Function |
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122 | (7) |
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126 | (3) |
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Part II Density Functional Theory |
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6 Density Functional Theory: Foundations |
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129 | (16) |
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129 | (1) |
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6.2 Thomas-Fermi-Dirac Approximation |
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130 | (1) |
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6.3 The Hohenberg-Kohn Theorems |
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131 | (4) |
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6.4 Constrained Search Formulation of DFT |
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135 | (2) |
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6.5 Extensions of Hohenberg-Kohn Theorems |
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137 | (2) |
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6.6 Intricacies of Exact Density Functional Theory |
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139 | (2) |
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6.7 Difficulties in Proceeding from the Density |
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141 | (4) |
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143 | (2) |
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7 The Kohn-Sham Auxiliary System |
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145 | (26) |
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7.1 Replacing One Problem with Another |
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145 | (3) |
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7.2 The Kohn-Sham Variational Equations |
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148 | (2) |
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7.3 Solution of the Self-Consistent Coupled Kohn-Sham Equations |
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150 | (7) |
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7.4 Achieving Self-Consistency |
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157 | (3) |
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160 | (1) |
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7.6 Interpretation of the Exchange-Correlation Potential Vxc |
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161 | (1) |
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7.7 Meaning of the Eigenvalues |
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162 | (1) |
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7.8 Intricacies of Exact Kohn-Sham Theory |
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163 | (3) |
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7.9 Time-Dependent Density Functional Theory |
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166 | (1) |
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7.10 Other Generalizations of the Kohn-Sham Approach |
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167 | (4) |
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168 | (3) |
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8 Functionals for Exchange and Correlation I |
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171 | (17) |
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171 | (1) |
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8.2 Exc and the Exchange-Correlation Hole |
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172 | (2) |
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8.3 Local (Spin) Density Approximation (LSDA) |
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174 | (1) |
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8.4 How Can the Local Approximation Possibly Work As Well As It Does? |
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175 | (4) |
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8.5 Generalized-Gradient Approximations (GGAs) |
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179 | (4) |
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8.6 LDA and GGA Expressions for the Potential V Jc(r) |
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183 | (2) |
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8.7 Average and Weighted Density Formulations: ADA and WDA |
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185 | (1) |
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8.8 Functionals Fitted to Databases |
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185 | (3) |
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186 | (2) |
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9 Functionals for Exchange and Correlation II |
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188 | (27) |
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9.1 Beyond the Local Density and Generalized Gradient Approximations |
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188 | (1) |
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9.2 Generalized Kohn-Sham and Bandgaps |
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189 | (2) |
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9.3 Hybrid Functionals and Range Separation |
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191 | (4) |
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9.4 Functionals of the Kinetic Energy Density: Meta-GGAs |
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195 | (2) |
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9.5 Optimized Effective Potential |
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197 | (2) |
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9.6 Localized-Orbital Approaches: SIC and DFT+U |
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199 | (4) |
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9.7 Functionals Derived from Response Functions |
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203 | (2) |
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9.8 Nonlocal Functionals for van der Waals Dispersion Interactions |
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205 | (4) |
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9.9 Modified Becke-Johnson Functional for Vxc |
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209 | (1) |
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9.10 Comparison of Functionals |
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209 | (6) |
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213 | (2) |
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Part III Important Preliminaries on Atoms |
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10 Electronic Structure of Atoms |
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215 | (15) |
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10.1 One-Electron Radial Schrodinger Equation |
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215 | (2) |
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10.2 Independent-Particle Equations: Spherical Potentials |
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217 | (2) |
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10.3 Spin-Orbit Interaction |
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219 | (1) |
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10.4 Open-Shell Atoms: Nonspherical Potentials |
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219 | (2) |
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10.5 Example of Atomic States: Transition Elements |
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221 | (3) |
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10.6 Delta-SCF: Electron Addition, Removal, and Interaction Energies |
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224 | (1) |
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10.7 Atomic Sphere Approximation in Solids |
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225 | (5) |
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228 | (2) |
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230 | (29) |
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11.1 Scattering Amplitudes and Pseudopotentials |
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230 | (3) |
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11.2 Orthogonalized Plane Waves (OPWs) and Pseudopotentials |
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233 | (4) |
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11.3 Model Ion Potentials |
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237 | (1) |
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11.4 Norm-Conserving Pseudopotentials (NCPPs) |
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238 | (3) |
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11.5 Generation of /-Dependent Norm-Conserving Pseudopotentials |
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241 | (4) |
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11.6 Unscreening and Core Corrections |
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245 | (1) |
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11.7 Transferability and Hardness |
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246 | (1) |
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11.8 Separable Pseudopotential Operators and Projectors |
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247 | (1) |
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11.9 Extended Norm Conservation: Beyond the Linear Regime |
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248 | (1) |
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11.10 Optimized Norm-Conserving Potentials |
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249 | (1) |
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11.11 Ultrasoft Pseudopotentials |
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250 | (2) |
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11.12 Projector Augmented Waves (PAWs): Keeping the Full Wavefunction |
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252 | (3) |
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255 | (4) |
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256 | (3) |
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Part IV Determination of Electronic Structure: The Basic Methods |
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Overview of Chapters 12-18 |
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259 | (3) |
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12 Plane Waves and Grids: Basics |
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262 | (21) |
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12.1 The Independent-Particle Schrodinger Equation in a Plane Wave Basis |
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262 | (2) |
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12.2 Bloch Theorem and Electron Bands |
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264 | (1) |
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12.3 Nearly-Free-Electron Approximation |
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265 | (2) |
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12.4 Form Factors and Structure Factors |
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267 | (2) |
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12.5 Approximate Atomic-Like Potentials |
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269 | (1) |
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12.6 Empirical Pseudopotential Method (EPM) |
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270 | (2) |
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12.7 Calculation of Electron Density: Introduction of Grids |
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272 | (2) |
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12.8 Real-Space Methods I: Finite Difference and Discontinuous Galerikin Methods |
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274 | (3) |
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12.9 Real-Space Methods II: Multiresolution Methods |
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277 | (6) |
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280 | (3) |
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13 Plane Waves and Real-Space Methods: Full Calculations |
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283 | (12) |
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13.1 Ab initio Pseudopotential Method |
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284 | (2) |
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13.2 Approach to Self-Consistency and Dielectric Screening |
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286 | (1) |
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13.3 Projector Augmented Waves (PAWs) |
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287 | (1) |
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13.4 Hybrid Functionals and Hartree-Fock in Plane Wave Methods |
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288 | (1) |
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13.5 Supercells: Surfaces, Interfaces, Molecular Dynamics |
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289 | (3) |
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13.6 Clusters and Molecules |
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292 | (1) |
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13.7 Applications of Plane Wave and Grid Methods |
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292 | (3) |
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293 | (2) |
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14 Localized Orbitals: Tight-Binding |
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295 | (25) |
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14.1 Localized Atom-Centered Orbitals |
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296 | (1) |
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14.2 Matrix Elements with Atomic-Like Orbitals |
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297 | (4) |
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14.3 Spin-Orbit Interaction |
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301 | (1) |
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14.4 Slater-Koster Two-Center Approximation |
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302 | (1) |
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14.5 Tight-Binding Bands: Example of a Single's Band |
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303 | (2) |
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305 | (1) |
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306 | (2) |
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308 | (2) |
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14.9 Square Lattice and C11O2 Planes |
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310 | (1) |
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14.10 Semiconductors and Transition Metals |
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311 | (1) |
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14.11 Total Energy, Force, and Stress in Tight-Binding |
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312 | (3) |
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14.12 Transferability: Nonorthogonality and Environment Dependence |
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315 | (5) |
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317 | (3) |
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15 Localized Orbitals: Full Calculations |
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320 | (12) |
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15.1 Solution of Kohn-Sham Equations in Localized Bases |
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320 | (2) |
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15.2 Analytic Basis Functions: Gaussians |
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322 | (2) |
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15.3 Gaussian Methods: Ground-State and Excitation Energies |
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324 | (1) |
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324 | (3) |
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15.5 Localized Orbitals: Total Energy, Force, and Stress |
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327 | (2) |
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15.6 Applications of Numerical Local Orbitals |
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329 | (1) |
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15.7 Green's Function and Recursion Methods |
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329 | (1) |
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330 | (2) |
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331 | (1) |
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16 Augmented Functions: APW, KKR, MTO |
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332 | (33) |
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16.1 Augmented Plane Waves (APWs) and "Muffin Tins" |
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332 | (5) |
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16.2 Solving APW Equations: Examples |
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337 | (5) |
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16.3 The KKR or Multiple-Scattering Theory (MST) Method |
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342 | (7) |
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16.4 Alloys and the Coherent Potential Approximation (CPA) |
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349 | (1) |
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16.5 Muffin-Tin Orbitals (MTOs) |
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350 | (2) |
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352 | (6) |
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16.7 Localized "Tight-Binding," MTO, and KKR Formulations |
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358 | (2) |
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16.8 Total Energy, Force, and Pressure in Augmented Methods |
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360 | (5) |
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362 | (3) |
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17 Augmented Functions: Linear Methods |
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365 | (21) |
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17.1 Linearization of Equations and Linear Methods |
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365 | (1) |
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17.2 Energy Derivative of the Wavefunction: i/r and if |
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366 | (2) |
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17.3 General Form of Linearized Equations |
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368 | (2) |
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17.4 Linearized Augmented Plane Waves (LAPWs) |
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370 | (2) |
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17.5 Applications of the LAPW Method |
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372 | (3) |
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17.6 Linear Muffin-Tin Orbital (LMTO) Method |
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375 | (4) |
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17.7 Tight-Binding Formulation |
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379 | (1) |
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17.8 Applications of the LMTO Method |
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379 | (2) |
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17.9 Beyond Linear Methods: NMTO |
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381 | (2) |
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17.10 Full Potential in Augmented Methods |
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383 | (3) |
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385 | (1) |
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18 Locality and Linear-Scaling O(N) Methods |
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386 | (25) |
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18.1 What Is the Problem? |
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386 | (2) |
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18.2 Locality in Many-Body Quantum Systems |
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388 | (2) |
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18.3 Building the Hamiltonian |
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390 | (1) |
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18.4 Solution of Equations: Nonvariational Methods |
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391 | (9) |
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18.5 Variational Density Matrix Methods |
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400 | (2) |
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18.6 Variational (Generalized) Wannier Function Methods |
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402 | (3) |
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18.7 Linear-Scaling Self-Consistent Density Functional Calculations |
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405 | (1) |
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18.8 Factorized Density Matrix for Large Basis Sets |
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406 | (1) |
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18.9 Combining the Methods |
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407 | (4) |
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408 | (3) |
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Part V From Electronic Structure to Properties of Matter |
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19 Quantum Molecular Dynamics (QMD) |
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411 | (16) |
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19.1 Molecular Dynamics (MD): Forces from the Electrons |
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411 | (2) |
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19.2 Born-Oppenheimer Molecular Dynamics |
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413 | (1) |
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19.3 Car-Parrinello Unified Algorithm for Electrons and Ions |
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414 | (4) |
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19.4 Expressions for Plane Waves |
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418 | (1) |
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19.5 Non-self-consistent QMD Methods |
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419 | (1) |
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19.6 Examples of Simulations |
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419 | (8) |
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424 | (3) |
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20 Response Functions: Phonons and Magnons |
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427 | (19) |
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20.1 Lattice Dynamics from Electronic Structure Theory |
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427 | (3) |
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20.2 The Direct Approach: "Frozen Phonons," Magnons |
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430 | (3) |
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20.3 Phonons and Density Response Functions |
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433 | (2) |
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20.4 Green's Function Formulation |
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435 | (1) |
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20.5 Variational Expressions |
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436 | (2) |
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20.6 Periodic Perturbations and Phonon Dispersion Curves |
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438 | (1) |
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20.7 Dielectric Response Functions, Effective Charges |
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439 | (2) |
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20.8 Electron-Phonon Interactions and Superconductivity |
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441 | (1) |
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20.9 Magnons and Spin Response Functions |
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442 | (4) |
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444 | (2) |
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21 Excitation Spectra and Optical Properties |
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446 | (19) |
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446 | (1) |
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21.2 Time-Dependent Density Functional Theory (TDDFT) |
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447 | (1) |
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21.3 Dielectric Response for Noninteracting Particles |
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448 | (2) |
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21.4 Time-Dependent DFT and Linear Response |
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450 | (1) |
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21.5 Time-Dependent Density-Functional Perturbation Theory |
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451 | (1) |
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21.6 Explicit Real-Time Calculations |
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452 | (2) |
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21.7 Optical Properties of Molecules and Clusters |
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454 | (5) |
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21.8 Optical Properties of Crystals |
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459 | (4) |
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21.9 Beyond the Adiabatic Approximation |
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463 | (2) |
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464 | (1) |
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22 Surfaces, Interfaces, and Lower-Dimensional Systems |
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465 | (16) |
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465 | (1) |
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22.2 Potential at a Surface or Interface |
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466 | (1) |
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22.3 Surface States: Tamm and Shockley |
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467 | (3) |
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22.4 Shockley States on Metals: Gold (111) Surface |
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470 | (1) |
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22.5 Surface States on Semiconductors |
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471 | (1) |
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22.6 Interfaces: Semiconductors |
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472 | (2) |
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474 | (3) |
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477 | (1) |
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22.9 One-Dimensional Systems |
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478 | (3) |
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479 | (2) |
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481 | (18) |
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23.1 Definition and Properties |
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481 | (4) |
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23.2 Maximally Projected Wannier Functions |
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485 | (2) |
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23.3 Maximally Localized Wannier Functions |
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487 | (4) |
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23.4 Nonorthogonal Localized Functions |
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491 | (1) |
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23.5 Wannier Functions for Entangled Bands |
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492 | (2) |
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23.6 Hybrid Wannier Functions |
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494 | (1) |
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495 | (4) |
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496 | (3) |
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24 Polarization, Localization, and Berry Phases |
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499 | (18) |
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499 | (2) |
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24.2 Polarization: The Fundamental Difficulty |
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501 | (4) |
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24.3 Geometric Berry Phase Theory of Polarization |
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505 | (3) |
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24.4 Relation to Centers of Wannier Functions |
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508 | (1) |
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24.5 Calculation of Polarization in Crystals |
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509 | (1) |
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24.6 Localization: A Rigorous Measure |
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510 | (2) |
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24.7 The Thouless Quantized Particle Pump |
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512 | (1) |
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24.8 Polarization Lattice |
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513 | (4) |
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514 | (3) |
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Part VI Electronic Structure and Topology |
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25 Topology of the Electronic Structure of a Crystal: Introduction |
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517 | (14) |
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517 | (2) |
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519 | (1) |
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25.3 Bulk-Boundary Correspondence |
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520 | (1) |
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25.4 Berry Phase and Topology for Bloch States in the Brillouin Zone |
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521 | (3) |
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25.5 Berry Flux and Chern Numbers: Winding of the Berry Phase |
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524 | (2) |
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25.6 Time-Reversal Symmetry and Topology of the Electronic System |
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526 | (1) |
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25.7 Surface States and the Relation to the Quantum Hall Effect |
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527 | (1) |
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25.8 Wannier Functions and Topology |
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528 | (1) |
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25.9 Topological Quantum Chemistry |
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529 | (1) |
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529 | (2) |
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530 | (1) |
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26 Two-Band Models: Berry Phase, Winding, and Topology |
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531 | (16) |
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26.1 General Formulation for Two Bands |
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531 | (2) |
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26.2 Two-Band Models in One-Space Dimension |
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533 | (2) |
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26.3 Shockley Transition in the Bulk Band Structure and Surface States |
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535 | (2) |
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26.4 Winding of the Hamiltonian in One Dimension: Berry Phase and the Shockley Transition |
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537 | (2) |
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26.5 Winding of the Berry Phase in Two Dimensions: Chern Numbers and Topological Transitions |
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539 | (2) |
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26.6 The Thouless Quantized Particle Pump |
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541 | (2) |
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26.7 Graphene Nanoribbons and the Two-Site Model |
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543 | (4) |
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545 | (2) |
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27 Topological Insulators I: Two Dimensions |
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547 | (22) |
|
27.1 Two Dimensions: sp2 Models |
|
|
548 | (2) |
|
27.2 Chern Insulator and Anomalous Quantum Hall Effect |
|
|
550 | (2) |
|
27.3 Spin-Orbit Interaction and the Diagonal Approximation |
|
|
552 | (2) |
|
27.4 Topological Insulators and the Z2 Topological Invariant |
|
|
554 | (3) |
|
27.5 Example of a Topological Insulator on a Square Lattice |
|
|
557 | (3) |
|
27.6 From Chains to Planes: Example of a Topological Transition |
|
|
560 | (1) |
|
27.7 Hg/CdTe Quantum Well Structures |
|
|
561 | (2) |
|
27.8 Graphene and the Two-Site Model |
|
|
563 | (4) |
|
27.9 Honeycomb Lattice Model with Large Spin-Orbit Interaction |
|
|
567 | (2) |
|
|
567 | (2) |
|
28 Topological Insulators II: Three Dimensions |
|
|
569 | (12) |
|
28.1 Weak and Strong Topological Insulators in Three Dimensions: Four Topological Invariants |
|
|
569 | (3) |
|
28.2 Tight-Binding Example in 3D |
|
|
572 | (1) |
|
28.3 Normal and Topological Insulators in Three Dimensions: Sb2Se3 and Bi2Se3 |
|
|
573 | (2) |
|
28.4 Weyl and Dirac Semimetals |
|
|
575 | (3) |
|
|
578 | (3) |
|
|
580 | (1) |
|
|
|
Appendix A Functional Equations |
|
|
581 | (1) |
|
A.1 Basic Definitions and Variational Equations |
|
|
581 | (1) |
|
A.2 Functionals in Density Functional Theory Including Gradients |
|
|
582 | (2) |
|
|
583 | (1) |
|
Appendix B LSDA and GGA Functionals |
|
|
584 | (1) |
|
B.1 Local Spin Density Approximation (LSDA) |
|
|
584 | (1) |
|
B.2 Generalized-Gradient Approximation (GGAs) |
|
|
585 | (1) |
|
B.3 GGAs: Explicit PBE Form |
|
|
585 | (2) |
|
Appendix C Adiabatic Approximation |
|
|
587 | (1) |
|
|
587 | (2) |
|
C.2 Electron-Phonon Interactions |
|
|
589 | (1) |
|
|
589 | (1) |
|
Appendix D Perturbation Theory, Response Functions, and Green's Functions |
|
|
590 | (1) |
|
|
590 | (1) |
|
D.2 Static Response Functions |
|
|
591 | (1) |
|
D.3 Response Functions in Self-Consistent Field Theories |
|
|
592 | (1) |
|
D.4 Dynamic Response and Kramers-Kronig Relations |
|
|
593 | (3) |
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|
596 | (1) |
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|
597 | (3) |
|
|
599 | (1) |
|
Appendix E Dielectric Functions and Optical Properties |
|
|
600 | (1) |
|
E.1 Electromagnetic Waves in Matter |
|
|
600 | (2) |
|
E.2 Conductivity and Dielectric Tensors |
|
|
602 | (1) |
|
|
602 | (1) |
|
E.4 Scalar Longitudinal Dielectric Functions |
|
|
603 | (1) |
|
E.5 Tensor Transverse Dielectric Functions |
|
|
604 | (1) |
|
E.6 Lattice Contributions to Dielectric Response |
|
|
605 | (2) |
|
|
606 | (1) |
|
Appendix F Coulomb Interactions in Extended Systems |
|
|
607 | (1) |
|
|
607 | (2) |
|
F.2 Point Charges in a Background: Ewald Sums |
|
|
609 | (4) |
|
F.3 Smeared Nuclei or Ions |
|
|
613 | (1) |
|
F.4 Energy Relative to Neutral Atoms |
|
|
614 | (1) |
|
F.5 Surface and Interface Dipoles |
|
|
615 | (1) |
|
F.6 Reducing Effects of Artificial Image Charges |
|
|
616 | (4) |
|
|
619 | (1) |
|
Appendix G Stress from Electronic Structure |
|
|
620 | (1) |
|
G.1 Macroscopic Stress and Strain |
|
|
620 | (3) |
|
G.2 Stress from Two-Body Pair-Wise Forces |
|
|
623 | (1) |
|
G.3 Expressions in Fourier Components |
|
|
623 | (2) |
|
|
625 | (2) |
|
|
626 | (1) |
|
Appendix H Energy and Stress Densities |
|
|
627 | (1) |
|
|
628 | (4) |
|
|
632 | (1) |
|
H.3 Integrated Quantities |
|
|
633 | (1) |
|
H.4 Electron Localization Function (ELF) |
|
|
634 | (3) |
|
|
636 | (1) |
|
Appendix I Alternative Force Expressions |
|
|
637 | (1) |
|
I.1 Variational Freedom and Forces |
|
|
638 | (2) |
|
|
640 | (1) |
|
|
640 | (1) |
|
|
641 | (1) |
|
I.5 Force in APW-Type Methods |
|
|
642 | (2) |
|
|
643 | (1) |
|
Appendix J Scattering and Phase Shifts |
|
|
644 | (1) |
|
J.1 Scattering and Phase Shifts for Spherical Potentials |
|
|
644 | (3) |
|
Appendix K Useful Relations and Formulas |
|
|
647 | (1) |
|
K.1 Bessel, Neumann, and Hankel Functions |
|
|
647 | (1) |
|
K.2 Spherical Harmonics and Legendre Polynomials |
|
|
648 | (1) |
|
K.3 Real Spherical Harmonics |
|
|
649 | (1) |
|
K.4 Clebsch-Gordon and Gaunt Coefficients |
|
|
649 | (1) |
|
K.5 Chebyshev Polynomials |
|
|
650 | (1) |
|
Appendix L Numerical Methods |
|
|
651 | (1) |
|
L.1 Numerical Integration and the Numerov Method |
|
|
651 | (1) |
|
|
652 | (1) |
|
|
653 | (2) |
|
L.4 Quasi-Newton-Raphson Methods |
|
|
655 | (1) |
|
L.5 Pulay DIIS Full-Subspace Method |
|
|
655 | (1) |
|
L.6 Broyden Jacobian Update Methods |
|
|
656 | (1) |
|
L.7 Moments, Maximum Entropy, Kernel Polynomial Method, and Random Vectors |
|
|
657 | (4) |
|
|
659 | (2) |
|
Appendix M Iterative Methods in Electronic Structure |
|
|
661 | (1) |
|
M.1 Why Use Iterative Methods? |
|
|
661 | (1) |
|
M.2 Simple Relaxation Algorithms |
|
|
662 | (1) |
|
|
663 | (1) |
|
M.4 Iterative (Krylov) Subspaces |
|
|
664 | (1) |
|
M.5 The Lanczos Algorithm and Recursion |
|
|
665 | (2) |
|
|
667 | (1) |
|
M.7 Residual Minimization in the Subspace - RMM-DIIS |
|
|
667 | (1) |
|
M.8 Solution by Minimization of the Energy Functional |
|
|
668 | (4) |
|
M.9 Comparison/Combination of Methods: Minimization of Residual or Energy |
|
|
672 | (1) |
|
M.10 Exponential Projection in Imaginary Time |
|
|
672 | (1) |
|
M.11 Algorithmic Complexity: Transforms and Sparse Hamiltonians |
|
|
672 | (5) |
|
|
676 | (1) |
|
Appendix N Two-Center Matrix Elements: Expressions for Arbitrary Angular Momentum |
|
|
677 | (2) |
|
Appendix O Dirac Equation and Spin-Orbit Interaction |
|
|
679 | (1) |
|
|
680 | (1) |
|
O.2 The Spin-Orbit Interaction in the Schrodinger Equation |
|
|
681 | (2) |
|
O.3 Relativistic Equations and Calculation of the Spin-Orbit Interaction in an Atom |
|
|
683 | (3) |
|
Appendix P Berry Phase, Curvature, and Chern Numbers |
|
|
686 | (1) |
|
|
686 | (1) |
|
P.2 Berry Phase and Berry Connection |
|
|
687 | (2) |
|
P.3 Berry Flux and Curvature |
|
|
689 | (2) |
|
P.4 Chern Number and Topology |
|
|
691 | (1) |
|
|
692 | (1) |
|
|
692 | (2) |
|
P.7 Dirac Magnetic Monopoles and Chern Number |
|
|
694 | (3) |
|
|
696 | (1) |
|
Appendix Q Quantum Hall Effect and Edge Conductivity |
|
|
697 | (1) |
|
Q.1 Quantum Hall Effect and Topology |
|
|
697 | (1) |
|
Q.2 Nature of the Surface States in the QHE |
|
|
698 | (3) |
|
Appendix R Codes for Electronic Structure Calculations for Solids |
|
|
701 | (3) |
References |
|
704 | (52) |
Index |
|
756 | |