| Series Preface |
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xi | |
| Preface |
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xiii | |
| I PRELIMINARIES |
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1 | (70) |
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3 | (3) |
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6 | (5) |
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6 | (2) |
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8 | (1) |
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9 | (2) |
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Eigenvalues and Eigenfunctions |
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11 | (7) |
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11 | (1) |
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12 | (2) |
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14 | (4) |
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Factorization; Time and Spin Dependence |
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18 | (3) |
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18 | (1) |
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19 | (2) |
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Variational Principle, Lagrange Multipliers |
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21 | (15) |
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21 | (3) |
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24 | (2) |
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26 | (1) |
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27 | (4) |
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Linear Variation and Lagrange Multipliers |
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31 | (3) |
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34 | (2) |
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36 | (14) |
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36 | (7) |
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43 | (1) |
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44 | (3) |
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47 | (1) |
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Time-dependent Perturbation Theory |
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47 | (3) |
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Symmetry and Group Theory |
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50 | (21) |
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50 | (3) |
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53 | (11) |
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64 | (2) |
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66 | (5) |
| II BASIC METHODS |
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71 | (176) |
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The Schrodinger Equation and the Born--Oppenheimer Approximation |
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73 | (9) |
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73 | (2) |
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The Born-Oppenheimer Approximation |
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75 | (4) |
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The Adiabatic Approximation |
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79 | (1) |
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79 | (3) |
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The Hartree, Hartree--Fock, and Hartree--Fock--Roothaan Methods |
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82 | (41) |
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The Hartree Approximation |
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82 | (3) |
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85 | (13) |
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Orbitals, Total Energies, and Koopmans' Theorem |
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98 | (3) |
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The Hartree--Fock--Roothaan Method |
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101 | (3) |
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104 | (9) |
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Restricted, Unrestricted, Extended, and Projected Hartree--Fock Methods |
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113 | (6) |
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119 | (4) |
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123 | (9) |
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123 | (2) |
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125 | (3) |
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128 | (1) |
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Numerical Basis Functions |
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128 | (1) |
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128 | (1) |
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129 | (1) |
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Basis Set Superposition Error |
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130 | (2) |
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132 | (12) |
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132 | (5) |
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The Extended Huckel Method |
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137 | (2) |
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139 | (1) |
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140 | (4) |
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Creation and Annihilation Operators |
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144 | (7) |
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144 | (1) |
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145 | (3) |
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Electronic Excitations and Configurations |
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148 | (3) |
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151 | (18) |
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151 | (4) |
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Configuration Interaction (CI) |
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155 | (6) |
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Multiple-configuration Method (MC-SCF) |
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161 | (1) |
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Size Consistency; CAS-SCF |
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162 | (2) |
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The Coupled-cluster Method |
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164 | (1) |
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Møller--Plesset Perturbation Theory |
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165 | (4) |
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Where are the Electrons and Atoms? |
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169 | (17) |
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169 | (2) |
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171 | (1) |
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172 | (4) |
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176 | (2) |
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178 | (4) |
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182 | (1) |
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Electron-localization Function (ELF) |
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183 | (3) |
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Density Functional Theory |
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186 | (32) |
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Thomas--Fermi and Xα Methods |
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186 | (4) |
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The Hohenberg--Kohn Theorems |
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190 | (4) |
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194 | (1) |
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195 | (4) |
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Extensions; Spin and Symmetry |
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199 | (1) |
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Local and Non-local Approximations |
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199 | (3) |
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202 | (2) |
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204 | (2) |
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206 | (2) |
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208 | (2) |
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210 | (8) |
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Some simplifications and Technical Details |
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218 | (13) |
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Frozen-core Approximation |
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218 | (2) |
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220 | (4) |
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(Linearized)-Augmented-Wave Methods: LMTO and LAPW |
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224 | (6) |
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How to Carry a Calculation Through |
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230 | (1) |
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231 | (16) |
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231 | (4) |
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235 | (2) |
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237 | (4) |
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Green's Function and Electronic Structure |
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241 | (1) |
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242 | (2) |
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244 | (3) |
| III SPECIAL PROPERTIES |
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247 | (132) |
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Acidity and Basicity; Hardness and Softness |
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249 | (6) |
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249 | (4) |
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Hard and Soft Acids and Bases Principle |
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253 | (2) |
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Periodicity and Band Structures |
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255 | (43) |
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Huckel-like Model for Ring Systems |
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255 | (9) |
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264 | (1) |
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Band Structures in One Dimension |
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265 | (15) |
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280 | (3) |
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Band Structures in Three Dimensions |
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283 | (4) |
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287 | (1) |
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288 | (1) |
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289 | (6) |
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295 | (3) |
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298 | (17) |
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Hellmann--Feynman Theorem |
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298 | (3) |
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301 | (4) |
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305 | (2) |
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307 | (2) |
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The Car--Parrinello Method |
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309 | (6) |
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315 | (14) |
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Molecular Vibrations and Dynamical Matrix |
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315 | (4) |
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319 | (4) |
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323 | (3) |
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326 | (3) |
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329 | (29) |
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Eigenvalue Spectrum and Density of States |
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329 | (6) |
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Single-particle Excitations |
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335 | (5) |
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340 | (9) |
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349 | (2) |
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351 | (7) |
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358 | (7) |
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358 | (2) |
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360 | (5) |
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Molecules and Solids in Electromagnetic Fields |
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365 | (14) |
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Polarizabilities and Hyperpolarizabilities |
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365 | (8) |
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373 | (6) |
| IV SPECIAL SYSTEMS |
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379 | (110) |
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381 | (16) |
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381 | (4) |
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385 | (3) |
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Green's Function and Impurities |
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388 | (3) |
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Transfer Matrices in One Dimensions |
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391 | (6) |
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397 | (26) |
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397 | (4) |
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401 | (2) |
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403 | (5) |
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408 | (4) |
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412 | (1) |
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412 | (4) |
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Interfaces and Band Offsets |
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416 | (4) |
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420 | (3) |
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Non-Periodic, Extended Systems |
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423 | (20) |
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423 | (1) |
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424 | (2) |
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426 | (1) |
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427 | (12) |
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439 | (4) |
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443 | (9) |
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Structural Transitions of Crystalline Materials |
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443 | (5) |
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Segregation and Phase Separation |
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448 | (4) |
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452 | (11) |
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452 | (3) |
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455 | (4) |
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Embedded-atom and Effective-medium Methods |
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459 | (4) |
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463 | (5) |
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463 | (2) |
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Molecular Mechanics + Quantum Mechanics |
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465 | (3) |
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468 | (11) |
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468 | (3) |
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471 | (3) |
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474 | (5) |
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479 | (10) |
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479 | (3) |
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482 | (3) |
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485 | (4) |
| References |
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489 | (6) |
| Index |
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495 | |