## Quantum Theory of Real MaterialsJames R. Chelikowsky, Steven G. Louie A Festschrift in honor of Professor Marvin L. Cohen This volume is a Festschrift in honor of Professor Marvin L. Cohen. The articles, contributed by leading researchers in condensed matter physics, high-light recent advances in the use of quantum theory to explain and predict properties of real materials. The invention of quantum mechanics in the 1920's provided detailed descriptions of the electronic structure of atoms. However, a similar understanding of solids has been achieved only in the past 30 years, owing to the complex electron-ion and electron electron interactions in these systems. Professor Cohen is a central figure in this achievement. His development of the pseudopotential and total energy methods provided an alternate route using computers for the exploration of solids and new materials even when they have not yet been synthesized. Professor Cohen's contributions to materials theory have been both fundamental and encompassing. The corpus of his work consists of over 500 papers and a textbook. His band structures for semiconductors are used worldwide by researchers in solid state physics and chemistry and by device engineers. Professor Cohen's own use of his theories has resulted in the determination of the electronic structure, optical properties, structural and vibrational properties, and superconducting properties of numerous condensed matter systems including semiconductors, metals, surfaces, interfaces, defects in solids, clusters, and novel materials such as the fullerides and nanotubes. |

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### Contents

From First Principles to Predictions of New Properties | 1 |

Density Functional Theory and Computational Materials Physics | 13 |

Modeling Materials by Ab Initio Molecular Dynamics | 23 |

Empirical Pseudopotentials for Semiconductors | 39 |

Total Energy Calculation of Solids Using Pseudopotentials | 53 |

Quantum Monte Carlo Methods | 67 |

Quasiparticle Theory of Electron Excitations in Solids | 83 |

Ab Initio Statistical Mechanics | 101 |

Metal Surface Reconstructions | 273 |

Shell Structure in Metal Clusters | 287 |

Electronic Properties in Quantum Dots | 299 |

Chemical Reactivity Theory for Physicists A Work in Progress | 315 |

High Pressure Phase Diagram of Silicon A Model System in Condensed Matter Physics | 335 |

Chargetransfer Gap Closure in Transition Metal Halides Under Pressure | 349 |

High Pressure Phases of Semiconductors | 363 |

Metallic Hydrogen | 377 |

First Principles Molecular Dynamics with Variable Cell Shape | 113 |

New Approach to Pseudopotential Construction | 129 |

Raman Scattering in Semiconductors with Reduced Translational Invariance | 141 |

New Prospective in Molecular Beam Growth | 165 |

First Principles and Second Principles Semiempirical Pseudopotentials | 173 |

Microscopic Theory of the Properties of Semiconductor Heterojunctions | 189 |

Total Dielectric Function Treatment of Electron and Phonon Response in Solids | 201 |

Unusual Properties of Impurities and Defects Challenges and Opportunities | 211 |

Boltzmann Theory and Resistivity of Metals | 219 |

Origins and Consequences of Surface Stress | 251 |

First Principles Quasiparticle Calculations for Semiconductor Surfaces | 261 |

Ab Initio Pseudopotential Methods for Oxides 𝛼Quartz Near the Amorphous Transition | 387 |

The Unusual High Temperature Superconductors HgBa2Can1CunO2n+2+8 With n123 | 411 |

Intercalating High Tc Oxide Superconductors | 425 |

Regularities Among the Classes of High Temperature Superconductors Questions of Pressure | 449 |

Electronic Structures of HoleDoped Copper Oxides and a New Mechanism of High Temperature Superconductivity | 465 |

Electronic Structure of Fullerenes and Fullerides | 491 |

Superconductivity in Alkali Fullerides | 503 |

Photoemission and Optical Properties of C60 Fullerites | 515 |

Predicting New Hard Materiacals | 531 |

### Common terms and phrases

approach approximation atoms band gap band offset band structure bond Brillouin zone BSCCO bulk calculations charge density clusters Cohen ML compounds computational configuration corresponding Coulomb coupling crystal CuO2 density functional diamond dielectric function doping effects eigenvalues electron-phonon electronic structure equation excitons experiment experimental factor Fermi level Fermi surface Figure first-principles fullerene fullerides Hamiltonian HBCCO high pressure hole hydrogen initio interaction intercalation interface iodine ionic jellium Kohn-Sham lattice constant layer Louie M. L. Cohen materials matrix elements measured metal method modes molecular dynamics molecule obtained optical orbitals oxygen parameters phonon photoemission Phys Rev Lett Physics plane potential predicted properties pseudopotential quantum quasiparticle Raman samples scattering self-consistent self-energy semiconductors shown in Fig silicon SLDA solid spectra spectrum spin superconductivity surface stress symmetry temperature theoretical theory total energy unit cell valence band wavefunctions wurtzite zero zincblende