## Computational Materials Science: From Ab Initio to Monte Carlo MethodsThere has been much progress in the computational approaches in the field of materials science during the past two decades. In particular, computer simula tion has become a very important tool in this field since it is a bridge between theory, which is often limited by its oversimplified models, and experiment, which is limited by the physical parameters. Computer simulation, on the other hand, can partially fulfill both of these paradigms, since it is based on theories and is in fact performing experiment but under any arbitrary, even unphysical, conditions. This progress is indebted to advances in computational physics and chem istry. Ab initio methods are being used widely and frequently in order to determine the electronic and/or atomic structures of different materials. The ultimate goal is to be able to predict various properties of a material just from its atomic coordinates, and also, in some cases, to even predict the sta ble atomic positions of a given material. However, at present, the applications of ab initio methods are severely limited with respect to the number of par ticles and the time scale of dynamical simulation. This is one extreme of the methodology based on very accurate electronic-level calculations. |

### Contents

I | 1 |

II | 2 |

III | 7 |

IV | 8 |

VI | 11 |

VII | 18 |

VIII | 27 |

IX | 32 |

LX | 165 |

LXI | 167 |

LXII | 168 |

LXIII | 171 |

LXIV | 172 |

LXV | 175 |

LXVI | 177 |

LXVII | 179 |

X | 39 |

XI | 46 |

XII | 49 |

XIII | 52 |

XIV | 55 |

XV | 58 |

XVI | 64 |

XVIII | 66 |

XIX | 69 |

XX | 71 |

XXI | 73 |

XXII | 75 |

XXIII | 77 |

XXIV | 78 |

XXV | 80 |

XXVI | 81 |

XXVII | 83 |

XXVIII | 85 |

XXX | 93 |

XXXI | 95 |

XXXII | 98 |

XXXIII | 100 |

XXXIV | 105 |

XXXV | 106 |

XXXVI | 107 |

XXXVII | 109 |

XXXVIII | 115 |

XXXIX | 116 |

XL | 118 |

XLI | 119 |

XLII | 122 |

XLIII | 123 |

XLIV | 139 |

XLV | 140 |

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XLVII | 143 |

XLVIII | 144 |

XLIX | 145 |

L | 146 |

LI | 147 |

LII | 151 |

LIII | 153 |

LIV | 157 |

LV | 158 |

LVI | 159 |

LVIII | 160 |

LIX | 164 |

LXVIII | 181 |

LXX | 182 |

LXXI | 184 |

LXXIII | 186 |

LXXIV | 188 |

LXXV | 190 |

LXXVI | 193 |

LXXVII | 195 |

LXXVIII | 196 |

LXXIX | 197 |

LXXX | 199 |

LXXXI | 202 |

LXXXII | 206 |

LXXXIV | 208 |

LXXXV | 212 |

LXXXVI | 214 |

LXXXVII | 216 |

LXXXIX | 219 |

XC | 223 |

XCI | 225 |

XCII | 230 |

XCIII | 243 |

XCIV | 247 |

XCV | 251 |

XCVI | 263 |

XCVII | 271 |

XCVIII | 274 |

XCIX | 278 |

C | 281 |

CI | 282 |

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CIII | 285 |

CIV | 287 |

CV | 291 |

CVII | 292 |

CVIII | 296 |

CIX | 297 |

CX | 300 |

CXI | 301 |

CXII | 304 |

CXIII | 305 |

CXIV | 307 |

CXV | 309 |

CXVII | 310 |

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### Other editions - View all

Computational Materials Science: From Ab Initio to Monte Carlo Methods Kaoru Ohno,Keivan Esfarjani,Yoshiyuki Kawazoe No preview available - 2018 |

### Common terms and phrases

ab initio algorithm approximation atomic orbitals atomic positions becomes Brillouin zone calculation called charge density Chem clusters configuration coordinates Coulomb interaction crystal denotes density functional theory density matrix described diffusion distribution function dynamic variables effect eigenstates eigenvalue electron electron correlation ensemble equation evaluate example exchange correlation finite force fractal free energy given Green's function ground-state Hamiltonian Hartree-Fock initio integral introduce Ising model Kawazoe kinetic lattice gas model Lett linear magnetic matrix elements minimization mixed-basis approach molecular molecular-dynamics molecules Monte Carlo method Monte Carlo simulations muffin-tin obtained Ohno one-electron parameters Parrinello phase transition Phys Physics plane waves polymer potential problem properties pseudopotential quantum random numbers renormalization respect sampling Sect self-consistent semiconductors solid spin structure surface symmetry technique temperature term theorem thermal tion total energy unit cell update vector wavefunction XY model zero

### Popular passages

Page 264 - D. Stauffer and A. Aharony, Introduction to Percolation Theory, 2nd ed.