## Computer Simulation of Materials at Atomic Level, Volume 1Peter Dea, Thomas Frauenheim, Mark R. Pederson (eds.) Computer Simulation of Materials at Atomic Level Combining theory and applications, this book deals with the modelling of materials properties and phenomena at atomic level. The first part provides an overview of the state-of-the-art of computational solid state physics. Emphasis is given on the understanding of approximations and their consequences regarding the accuracy of the results. This part of the book also deals as a guide to find the best method for a given purpose. The second part offers a potpourri of interesting topical applications, showing what can be achieved by computational modelling. Here the possibilities and the limits of the methods are stressed. A CD-ROM supplies various demo programmes of applications. |

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### Contents

Methods | 9 |

W BRENNER The Art and Science of an Analytic Potential | 23 |

TH FRAUENHEIM G SEIFERT M ELSTNER Z HAJNAL G JUNGNICKEL D POREzAG S SUHAI | 41 |

R DOVESL R ORLANDO C ROETTI C PISANI and V R SAUNDERS | 63 |

R W TANK and C ARCANGELI | 89 |

P R BRIDDEN and R JONES | 131 |

J R CHELIKOWSKY Y SAAD S OGUT I VASILIEV and A STATHOPOULOS | 173 |

R PEDERSON D V POREZAG J KORRS and D C PATTON | 197 |

J KOLLAR L VITOS B JOHANSSON and H L SKRIVER | 405 |

A Y LH LinearResponse Studies of the ElectronPhonon Interaction in Metals | 419 |

R SCHOLZ J M JANCU F BELTRAM and F BASSANI | 449 |

HAUGK J ELSNER TH FRAUENHEIM T E M STAAB C D LATHAM R JONES H S LEIPNER | 473 |

S K ESTREICHER | 509 |

J E LOWTHER Superhard Materials | 533 |

F DEJ LA SALA J WIDANY and TH FRAUENHEIM | 565 |

W R L LAMBRECHT and S N RASHKEEV | 599 |

POREZAG M R PEDERSON and A Y | 219 |

R E RUDD and J Q BROUGHTON | 251 |

Electric Polarizabilities | 293 |

S SRINIVAS and J JELLINEK | 311 |

ASHMAN S N KHANNA and M R PEDERSON | 323 |

ELSTNER TH FRAUENHEIM E KAXIRAS G SEIFERT and S SUHAI | 357 |

TEPESCH and A A QLONG | 377 |

J CALDAS Si Nanoparticles as a Model for Porous Si | 641 |

U GERSTMANN M AMKREUTZ and H OVERHOF | 665 |

J BERNHOIX E L BRIGGS C BUNGARO M BUONGIORNO NARDELLI J L FATTEBERT | 685 |

CARLO Semiconductor Nanostructures | 703 |

723 | |

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### Common terms and phrases

algorithm approach approximation atomistic atoms band structure basis set binding energy calculations carbon charge density Chem cluster computational conduction band configuration coordinates core corresponding crystal dangling bonds defect density functional theory density matrix discussed dislocation dynamics effects eigenvalues electronic structure equation experimental finite first-principles FRAUENHEIM frequencies Gaussian geometry graphite Hamiltonian Hartree-Fock hydrogen initio integrals interaction interstitial ions kink Kohn-Sham KPWs lattice Lett linear LMTO materials matrix elements mesh metals method modes molecular molecular dynamics molecules NLCC obtained optical orbitals oxidation oxygen parallel parameters particle phase phonon Phys plane wave potential problem processors properties pseudopotential quantum region scale SCC-DFTB scheme screw dislocation self-consistent semiconductors shown in Fig silicon simulation solid spectra spheres spin stable supercell surface energy symmetry temperature theory tight-binding tion total energy transition unit cell vacancy valence band vector vibrational wavefunctions